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

C23H32O2S — CID 15430218

IUPAC(3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol
SMILESC=CC1CC[C@]2(CC/C=C/CSc3ccccc3)CCC(CCO)[C@]12O
InChIInChI=1S/C23H32O2S/c1-2-19-11-15-22(16-12-20(13-17-24)23(19,22)25)14-7-4-8-18-26-21-9-5-3-6-10-21/h2-6,8-10,19-20,24-25H,1,7,11-18H2/b8-4+/t19?,20?,22-,23-/m1/s1
InChIKeyQEJJSIMUHYVKIC-YXNGCPHASA-N
MW372.57 g/mol
LogP5.22
Rot. Bonds9

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

(3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol (PubChem CID 15430218) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is (3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol.

Molecular Properties

Compound Name(3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol
PubChem CID15430218
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Name(3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol
SMILESC=CC1CC[C@]2(CC/C=C/CSc3ccccc3)CCC(CCO)[C@]12O
InChIInChI=1S/C23H32O2S/c1-2-19-11-15-22(16-12-20(13-17-24)23(19,22)25)14-7-4-8-18-26-21-9-5-3-6-10-21/h2-6,8-10,19-20,24-25H,1,7,11-18H2/b8-4+/t19?,20?,22-,23-/m1/s1
InChIKeyQEJJSIMUHYVKIC-YXNGCPHASA-N
XLogP5.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol?
The IUPAC name of (3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol (CID 15430218) is (3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol.
What is the SMILES notation for (3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol?
The canonical SMILES for (3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-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(CCO)[C@]12O.
What is the InChIKey of (3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol?
The InChIKey is QEJJSIMUHYVKIC-YXNGCPHASA-N. The full InChI is InChI=1S/C23H32O2S/c1-2-19-11-15-22(16-12-20(13-17-24)23(19,22)25)14-7-4-8-18-26-21-9-5-3-6-10-21/h2-6,8-10,19-20,24-25H,1,7,11-18H2/b8-4+/t19?,20?,22-,23-/m1/s1.
What are the key properties of (3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol?
(3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol has a molecular weight of 372.57 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-ethenyl-4-(2-hydroxyethyl)-6a-[(E)-5-phenylsulfanylpent-3-enyl]-1,2,3,4,5,6-hexahydropentalen-3a-ol is sourced from PubChem (CID 15430218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).