(3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol

C21H28OS — CID 100966531

IUPAC(3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol
SMILESC=CC1CC[C@]2(CC/C=C/CSc3ccccc3)CCC[C@]12O
InChIInChI=1S/C21H28OS/c1-2-18-12-16-20(14-9-15-21(18,20)22)13-7-4-8-17-23-19-10-5-3-6-11-19/h2-6,8,10-11,18,22H,1,7,9,12-17H2/b8-4+/t18?,20-,21-/m0/s1
InChIKeyXYVGJKAAEXUPIU-GKFZTXSVSA-N
MW328.52 g/mol
LogP5.61
Rot. Bonds7

About (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol

(3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol (PubChem CID 100966531) has the molecular formula C21H28OS and a molecular weight of 328.52 g/mol. Its IUPAC name is (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol.

Molecular Properties

Compound Name(3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol
PubChem CID100966531
Molecular FormulaC21H28OS
Molecular Weight328.52 g/mol
Exact Mass328.19
IUPAC Name(3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol
SMILESC=CC1CC[C@]2(CC/C=C/CSc3ccccc3)CCC[C@]12O
InChIInChI=1S/C21H28OS/c1-2-18-12-16-20(14-9-15-21(18,20)22)13-7-4-8-17-23-19-10-5-3-6-11-19/h2-6,8,10-11,18,22H,1,7,9,12-17H2/b8-4+/t18?,20-,21-/m0/s1
InChIKeyXYVGJKAAEXUPIU-GKFZTXSVSA-N
XLogP5.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-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 (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol?
The IUPAC name of (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol (CID 100966531) is (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol.
What is the SMILES notation for (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol?
The canonical SMILES for (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol is C=CC1CC[C@]2(CC/C=C/CSc3ccccc3)CCC[C@]12O.
What is the InChIKey of (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol?
The InChIKey is XYVGJKAAEXUPIU-GKFZTXSVSA-N. The full InChI is InChI=1S/C21H28OS/c1-2-18-12-16-20(14-9-15-21(18,20)22)13-7-4-8-17-23-19-10-5-3-6-11-19/h2-6,8,10-11,18,22H,1,7,9,12-17H2/b8-4+/t18?,20-,21-/m0/s1.
What are the key properties of (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol?
(3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol has a molecular weight of 328.52 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-ethenyl-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol is sourced from PubChem (CID 100966531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).