(6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol

C27H44O3 — CID 88994931

IUPAC(6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1CCC[C@@]2(C)C1CC[C@@H]2[C@@](C)(O)CCCC(C)CO
InChIInChI=1S/C27H44O3/c1-19(18-28)7-5-16-27(4,30)25-14-13-24-21(8-6-15-26(24,25)3)10-11-22-17-23(29)12-9-20(22)2/h10-11,19,23-25,28-30H,2,5-9,12-18H2,1,3-4H3/b21-10?,22-11-/t19?,23-,24?,25-,26-,27-/m0/s1
InChIKeyPRXHMEAQLSVFMR-LJQZVUKZSA-N
MW416.65 g/mol
LogP5.71
Rot. Bonds7

About (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol

(6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol (PubChem CID 88994931) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol.

Molecular Properties

Compound Name(6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol
PubChem CID88994931
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol
SMILESC=C1CC[C@H](O)C/C1=C/C=C1CCC[C@@]2(C)C1CC[C@@H]2[C@@](C)(O)CCCC(C)CO
InChIInChI=1S/C27H44O3/c1-19(18-28)7-5-16-27(4,30)25-14-13-24-21(8-6-15-26(24,25)3)10-11-22-17-23(29)12-9-20(22)2/h10-11,19,23-25,28-30H,2,5-9,12-18H2,1,3-4H3/b21-10?,22-11-/t19?,23-,24?,25-,26-,27-/m0/s1
InChIKeyPRXHMEAQLSVFMR-LJQZVUKZSA-N
XLogP5.71
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol with MolForge

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Related Compounds

(1R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88995011
(2S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,5-diol
CID 88994903
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6441773
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(2S)-2-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87308894
(1S,3Z)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6474052
(2R,6R)-6-[(1R,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol
CID 88747327
(6R)-6-[(1R,3aS,4Z,7aR)-4-[(2E)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol
CID 166639758
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-(trideuteriomethyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 71679078
(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 170155422
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 66577010
trans-(1R,3S,5Z)-5-[(2Z)-2-[(7aS)-1-[(2R,5R)-2,5-dihydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177493343
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 5283748

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol?
The IUPAC name of (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol (CID 88994931) is (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol.
What is the SMILES notation for (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol?
The canonical SMILES for (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol is C=C1CC[C@H](O)C/C1=C/C=C1CCC[C@@]2(C)C1CC[C@@H]2[C@@](C)(O)CCCC(C)CO.
What is the InChIKey of (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol?
The InChIKey is PRXHMEAQLSVFMR-LJQZVUKZSA-N. The full InChI is InChI=1S/C27H44O3/c1-19(18-28)7-5-16-27(4,30)25-14-13-24-21(8-6-15-26(24,25)3)10-11-22-17-23(29)12-9-20(22)2/h10-11,19,23-25,28-30H,2,5-9,12-18H2,1,3-4H3/b21-10?,22-11-/t19?,23-,24?,25-,26-,27-/m0/s1.
What are the key properties of (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol?
(6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol has a molecular weight of 416.65 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1S,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,6-diol is sourced from PubChem (CID 88994931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).