((1'R,2'R,5S,5'R,6'S,8a'S)-6'-hydroxy-5-(2-hydroxyethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalene]-5,5'-diyl)dimethanol|(1R,2R,5R,5'S,6S,8aS)-5'-(2-hydroxyethyl)-5,5'-bis(hyd...

General Information

Structure

Molecular Formula

C₂₀H₃₆O₅

Molecular Mass

356.49684

Exact Mass

356.25627425

Charge

InChI

InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19+,20-/m1/s1

InChIKey

XYPPDQHBNJURHU-RHFXQVJCSA-N

Canonic Smiles

OCC[C@]1(CO)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O

Isomeric Smiles

[C@]12([C@]3(O[C@@](CC3)(CCO)CO)[C@@H](CCC1[C@@]([C@H](CC2)O)(CO)C)C)C

Calculated Properties

JChem

Acid pKa

14.110689

H Acceptors

H Donor

LogD (pH = 5.5)

0.8125387

LogD (pH = 7.4)

0.81253856

Log P

0.8125387

Molar Refractivity

96.0707

Polarizability

38.571198

Polar Surface Area

90.15

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

((1'R,2'R,5S,5'R,6'S,8a'S)-6'-hydroxy-5-(2-hydroxyethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalene]-5,5'-diyl)dimethanol

IUPAC Traditional name

(1R,2R,5R,5'S,6S,8aS)-5'-(2-hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-ol

IUPAC name

(1R,2R,5R,5'S,6S,8aS)-5'-(2-hydroxyethyl)-5,5'-bis(hydroxymethyl)-2,5,8a-trimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-ol

Names and Identifiers

Registration numbers

PubChem CID

6708719

PubChem SID

162107570

Registration numbers

Properties

Product Information

Classification

Genuine Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119401