1,2,3,4,4a,9b-Hexahydro-2,4-dioxafluorene|2H,4H,4aH,5H,9bH-indeno[1,2-d][1,3]dioxine|2H,4H,4aH,5H,9bH-indeno[1,2-d][1,3]dioxine|4,4a,5,9b-Tetrahydroindeno[1,2-d][1,3]dioxine

General Information

Structure

Molecular Formula

C₁₁H₁₂O₂

Molecular Mass

176.21178

Exact Mass

176.08372962

Charge

InChI

InChI=1S/C11H12O2/c1-2-4-10-8(3-1)5-9-6-12-7-13-11(9)10/h1-4,9,11H,5-7H2

InChIKey

CZSXBBWOROMVEW-UHFFFAOYSA-N

Canonic Smiles

O1COC2C(C1)Cc1c2cccc1

Isomeric Smiles

O1C2C(Cc3c2cccc3)COC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.9448003

LogD (pH = 7.4)

1.9448003

Log P

1.9448003

Molar Refractivity

49.0991

Polarizability

19.376394

Polar Surface Area

18.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2H,4H,4aH,5H,9bH-indeno[1,2-d][1,3]dioxine

Synonyms

4,4a,5,9b-Tetrahydroindeno[1,2-d][1,3]dioxine1,2,3,4,4a,9b-Hexahydro-2,4-dioxafluorene

IUPAC name

2H,4H,4aH,5H,9bH-indeno[1,2-d][1,3]dioxine

Names and Identifiers

Registration numbers

PubChem CID

87453

PubChem SID

162041737

MDL Number

MFCD00464123

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

暂无数据

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• Synonyms

• IUPAC name

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:76835