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

C27H44O3 — CID 13072271

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol
SMILESC=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)CC(O)CC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10+/t19-,22-,23?,24-,25+,27-/m1/s1
InChIKeyJVBPQHSRTHJMLM-WTABHOSASA-N
MW416.65 g/mol
LogP5.70
Rot. Bonds6

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

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol (PubChem CID 13072271) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol.

Molecular Properties

Compound Name(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol
PubChem CID13072271
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol
SMILESC=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)CC(O)CC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10+/t19-,22-,23?,24-,25+,27-/m1/s1
InChIKeyJVBPQHSRTHJMLM-WTABHOSASA-N
XLogP5.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-[(4E)-4-[(2Z)-2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol
CID 167996249
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4-fluoro-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 171037340
(6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one
CID 6439689
(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
(3R)-6-[(4E,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-2,3-diol
CID 131769915
(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
(3R,6R)-6-[(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 10341875
(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-2,3-diol
CID 71308137
(3S,6R)-6-[(1R,4E)-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 176520107
6-[4-[2-(5-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 1590
(6R)-6-[(1R,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dihydroxy-2-methylheptan-4-one
CID 54292411
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol?
The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol (CID 13072271) is (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol.
What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol?
The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol is C=C1CC[C@@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)CC(O)CC(C)(C)O)CC[C@@H]12.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol?
The InChIKey is JVBPQHSRTHJMLM-WTABHOSASA-N. The full InChI is InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10+/t19-,22-,23?,24-,25+,27-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol?
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol has a molecular weight of 416.65 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-diol is sourced from PubChem (CID 13072271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).