(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

C27H42O4 — CID 6439689

IUPAC(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
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CC(O)C(=O)C(C)(C)O
InChIInChI=1S/C27H42O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-24,28-29,31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23?,24?,27-/m1/s1
InChIKeyLYVJVKJTSXESPC-SLOLHKEZSA-N
MW430.63 g/mol
LogP4.88
Rot. Bonds6

About (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

(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 (PubChem CID 6439689) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6439689
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(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
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CC(O)C(=O)C(C)(C)O
InChIInChI=1S/C27H42O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-24,28-29,31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23?,24?,27-/m1/s1
InChIKeyLYVJVKJTSXESPC-SLOLHKEZSA-N
XLogP4.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
(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
(6S)-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-hydroxy-2-methylheptan-3-one
CID 12881395
(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,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
(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
(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
(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
(6S)-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-2,3,5-triol
CID 5283759

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CC(O)C(=O)C(C)(C)O.
What is the InChIKey of (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?
The InChIKey is LYVJVKJTSXESPC-SLOLHKEZSA-N. The full InChI is InChI=1S/C27H42O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-24,28-29,31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23?,24?,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.63 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6439689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).