(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C23H32O4S — CID 70427204

IUPAC(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H32O4S/c1-2-3-5-8-19(24)11-12-21-22-14-17(13-18(22)15-23(21)25)16-28(26,27)20-9-6-4-7-10-20/h4,6-7,9-13,18-19,21-25H,2-3,5,8,14-16H2,1H3/b12-11+/t18-,19-,21-,22-,23+/m0/s1
InChIKeyQBPVXBRFJJXDFL-NVKCPNJFSA-N
MW404.57 g/mol
LogP3.90
Rot. Bonds9

About (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 70427204) has the molecular formula C23H32O4S and a molecular weight of 404.57 g/mol. Its IUPAC name is (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID70427204
Molecular FormulaC23H32O4S
Molecular Weight404.57 g/mol
Exact Mass404.20
IUPAC Name(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H32O4S/c1-2-3-5-8-19(24)11-12-21-22-14-17(13-18(22)15-23(21)25)16-28(26,27)20-9-6-4-7-10-20/h4,6-7,9-13,18-19,21-25H,2-3,5,8,14-16H2,1H3/b12-11+/t18-,19-,21-,22-,23+/m0/s1
InChIKeyQBPVXBRFJJXDFL-NVKCPNJFSA-N
XLogP3.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-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 (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 70427204) is (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC[C@H](O)/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is QBPVXBRFJJXDFL-NVKCPNJFSA-N. The full InChI is InChI=1S/C23H32O4S/c1-2-3-5-8-19(24)11-12-21-22-14-17(13-18(22)15-23(21)25)16-28(26,27)20-9-6-4-7-10-20/h4,6-7,9-13,18-19,21-25H,2-3,5,8,14-16H2,1H3/b12-11+/t18-,19-,21-,22-,23+/m0/s1.
What are the key properties of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 404.57 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 70427204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).