(3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol

C32H52O3S — CID 139401248

IUPAC(3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol
SMILESCCCC[C@@H]1CC(C[C@](O)(CC)CCC)=CC[C@H]1[C@@H]1CC[C@H]([C@H](C)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C32H52O3S/c1-5-8-12-28-22-26(24-32(33,7-3)20-6-2)15-18-31(28)29-17-16-27(23-29)25(4)19-21-36(34,35)30-13-10-9-11-14-30/h9-11,13-15,25,27-29,31,33H,5-8,12,16-24H2,1-4H3/t25-,27+,28-,29-,31-,32+/m1/s1
InChIKeyQVMVRXOUPYVFCI-TYOLCQOJSA-N
MW516.83 g/mol
LogP8.38
Rot. Bonds14

About (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol

(3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol (PubChem CID 139401248) has the molecular formula C32H52O3S and a molecular weight of 516.83 g/mol. Its IUPAC name is (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol.

Molecular Properties

Compound Name(3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol
PubChem CID139401248
Molecular FormulaC32H52O3S
Molecular Weight516.83 g/mol
Exact Mass516.36
IUPAC Name(3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol
SMILESCCCC[C@@H]1CC(C[C@](O)(CC)CCC)=CC[C@H]1[C@@H]1CC[C@H]([C@H](C)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C32H52O3S/c1-5-8-12-28-22-26(24-32(33,7-3)20-6-2)15-18-31(28)29-17-16-27(23-29)25(4)19-21-36(34,35)30-13-10-9-11-14-30/h9-11,13-15,25,27-29,31,33H,5-8,12,16-24H2,1-4H3/t25-,27+,28-,29-,31-,32+/m1/s1
InChIKeyQVMVRXOUPYVFCI-TYOLCQOJSA-N
XLogP8.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.83
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol?
The IUPAC name of (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol (CID 139401248) is (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol.
What is the SMILES notation for (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol?
The canonical SMILES for (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol is CCCC[C@@H]1CC(C[C@](O)(CC)CCC)=CC[C@H]1[C@@H]1CC[C@H]([C@H](C)CCS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol?
The InChIKey is QVMVRXOUPYVFCI-TYOLCQOJSA-N. The full InChI is InChI=1S/C32H52O3S/c1-5-8-12-28-22-26(24-32(33,7-3)20-6-2)15-18-31(28)29-17-16-27(23-29)25(4)19-21-36(34,35)30-13-10-9-11-14-30/h9-11,13-15,25,27-29,31,33H,5-8,12,16-24H2,1-4H3/t25-,27+,28-,29-,31-,32+/m1/s1.
What are the key properties of (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol?
(3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol has a molecular weight of 516.83 g/mol, XLogP of 8.38, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4S,5R)-4-[(1R,3S)-3-[(2R)-4-(benzenesulfonyl)butan-2-yl]cyclopentyl]-5-butylcyclohexen-1-yl]methyl]hexan-3-ol is sourced from PubChem (CID 139401248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).