(6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol

C26H42O3S — CID 134452069

IUPAC(6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol
SMILESCC(C)=CC[C@H](C)[C@@H]1CC[C@H]([C@H](C)C(CC(O)C(C)C)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H42O3S/c1-18(2)12-13-20(5)22-14-15-23(16-22)21(6)26(17-25(27)19(3)4)30(28,29)24-10-8-7-9-11-24/h7-12,19-23,25-27H,13-17H2,1-6H3/t20-,21-,22+,23-,25?,26?/m0/s1
InChIKeyKHGYVKRXHQAVFA-VBWNWIHKSA-N
MW434.69 g/mol
LogP6.28
Rot. Bonds10

About (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol

(6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol (PubChem CID 134452069) has the molecular formula C26H42O3S and a molecular weight of 434.69 g/mol. Its IUPAC name is (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol.

Molecular Properties

Compound Name(6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol
PubChem CID134452069
Molecular FormulaC26H42O3S
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name(6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol
SMILESCC(C)=CC[C@H](C)[C@@H]1CC[C@H]([C@H](C)C(CC(O)C(C)C)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H42O3S/c1-18(2)12-13-20(5)22-14-15-23(16-22)21(6)26(17-25(27)19(3)4)30(28,29)24-10-8-7-9-11-24/h7-12,19-23,25-27H,13-17H2,1-6H3/t20-,21-,22+,23-,25?,26?/m0/s1
InChIKeyKHGYVKRXHQAVFA-VBWNWIHKSA-N
XLogP6.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol?
The IUPAC name of (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol (CID 134452069) is (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol.
What is the SMILES notation for (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol?
The canonical SMILES for (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol is CC(C)=CC[C@H](C)[C@@H]1CC[C@H]([C@H](C)C(CC(O)C(C)C)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol?
The InChIKey is KHGYVKRXHQAVFA-VBWNWIHKSA-N. The full InChI is InChI=1S/C26H42O3S/c1-18(2)12-13-20(5)22-14-15-23(16-22)21(6)26(17-25(27)19(3)4)30(28,29)24-10-8-7-9-11-24/h7-12,19-23,25-27H,13-17H2,1-6H3/t20-,21-,22+,23-,25?,26?/m0/s1.
What are the key properties of (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol?
(6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol has a molecular weight of 434.69 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol is sourced from PubChem (CID 134452069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).