5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C26H44O2 — CID 85045571

IUPAC5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SMILESCC(C)CCCC(C)C1CCC2C(=CC=C3CC(O)CC(O)C3)CCCC21C
InChIInChI=1S/C26H44O2/c1-18(2)7-5-8-19(3)24-12-13-25-21(9-6-14-26(24,25)4)11-10-20-15-22(27)17-23(28)16-20/h10-11,18-19,22-25,27-28H,5-9,12-17H2,1-4H3
InChIKeyNYQHPFXMRLDIFK-UHFFFAOYSA-N
MW388.64 g/mol
LogP6.42
Rot. Bonds6

About 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 85045571) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Name5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
PubChem CID85045571
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SMILESCC(C)CCCC(C)C1CCC2C(=CC=C3CC(O)CC(O)C3)CCCC21C
InChIInChI=1S/C26H44O2/c1-18(2)7-5-8-19(3)24-12-13-25-21(9-6-14-26(24,25)4)11-10-20-15-22(27)17-23(28)16-20/h10-11,18-19,22-25,27-28H,5-9,12-17H2,1-4H3
InChIKeyNYQHPFXMRLDIFK-UHFFFAOYSA-N
XLogP6.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol with MolForge

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Related Compounds

(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 87627665
(4E)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 20751368
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 87628632
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,3-dimethylcyclohexan-1-ol
CID 123712759
(2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol
CID 142820667
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 15482138
N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]-N-hydroxyformamide
CID 46907092
N-[(4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl]methanesulfonamide
CID 46907196
(3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87899158
trans-(1R,3S)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135391135
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 92852870
trans-(1S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 5283723

Frequently Asked Questions

What is the IUPAC name of 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The IUPAC name of 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 85045571) is 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.
What is the SMILES notation for 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The canonical SMILES for 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is CC(C)CCCC(C)C1CCC2C(=CC=C3CC(O)CC(O)C3)CCCC21C.
What is the InChIKey of 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
The InChIKey is NYQHPFXMRLDIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-18(2)7-5-8-19(3)24-12-13-25-21(9-6-14-26(24,25)4)11-10-20-15-22(27)17-23(28)16-20/h10-11,18-19,22-25,27-28H,5-9,12-17H2,1-4H3.
What are the key properties of 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 388.64 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 85045571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).