(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol

C31H52O3 — CID 45484898

IUPAC(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol
SMILESCCCC[C@H]1[C@H](O)CC(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)=C(C)[C@H]1O
InChIInChI=1S/C31H52O3/c1-7-8-13-25-28(32)20-24(22(3)29(25)33)15-14-23-12-10-19-31(6)26(16-17-27(23)31)21(2)11-9-18-30(4,5)34/h12,14-15,21,25-29,32-34H,7-11,13,16-20H2,1-6H3/b15-14-/t21-,25+,26-,27-,28-,29-,31-/m1/s1
InChIKeyMJVSIPKVLHNTOB-WIPUGECPSA-N
MW472.75 g/mol
LogP7.12
Rot. Bonds10

About (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol

(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol (PubChem CID 45484898) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol
PubChem CID45484898
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol
SMILESCCCC[C@H]1[C@H](O)CC(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)=C(C)[C@H]1O
InChIInChI=1S/C31H52O3/c1-7-8-13-25-28(32)20-24(22(3)29(25)33)15-14-23-12-10-19-31(6)26(16-17-27(23)31)21(2)11-9-18-30(4,5)34/h12,14-15,21,25-29,32-34H,7-11,13,16-20H2,1-6H3/b15-14-/t21-,25+,26-,27-,28-,29-,31-/m1/s1
InChIKeyMJVSIPKVLHNTOB-WIPUGECPSA-N
XLogP7.12
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol?
The IUPAC name of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol (CID 45484898) is (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol?
The canonical SMILES for (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol is CCCC[C@H]1[C@H](O)CC(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)=C(C)[C@H]1O.
What is the InChIKey of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol?
The InChIKey is MJVSIPKVLHNTOB-WIPUGECPSA-N. The full InChI is InChI=1S/C31H52O3/c1-7-8-13-25-28(32)20-24(22(3)29(25)33)15-14-23-12-10-19-31(6)26(16-17-27(23)31)21(2)11-9-18-30(4,5)34/h12,14-15,21,25-29,32-34H,7-11,13,16-20H2,1-6H3/b15-14-/t21-,25+,26-,27-,28-,29-,31-/m1/s1.
What are the key properties of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol?
(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol has a molecular weight of 472.75 g/mol, XLogP of 7.12, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-butyl-4-methylcyclohex-4-ene-1,3-diol is sourced from PubChem (CID 45484898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).