(1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol|1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E...

General Information

Structure

Molecular Formula

C₂₆H₃₄O₃

Molecular Mass

394.54636

Exact Mass

394.25079495

Charge

InChI

InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1

InChIKey

CEEUUHVULXTFGS-BQXVGYHGSA-N

Canonic Smiles

O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3C#CC#CC(O)(C)C)C)/C1

Isomeric Smiles

C1[C@H](C[C@@H](C(=C)/C/1=C\C=C/1\[C@H]2[C@](CCC1)([C@H](CC2)C#CC#CC(C)(O)C)C)O)O

Calculated Properties

JChem

Acid pKa

14.064763

H Acceptors

H Donor

LogD (pH = 5.5)

3.3890426

LogD (pH = 7.4)

3.3890426

Log P

3.3890426

Molar Refractivity

120.5527

Polarizability

45.374447

Polar Surface Area

60.69

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

4.52

LOG S

-4.64

Solubility (Water)

8.98e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

Synonyms

1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z)

IUPAC name

(1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

Names and Identifiers

Registration numbers

PubChem CID

11269429

PubChem SID

162103385

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available