2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone

C27H38O6S — CID 12000345

IUPAC2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone
SMILESCOC1C[C@]2(CCC=C(C)C)[C@H](O1)[C@@H](C(=O)CS(=O)(=O)c1ccccc1)[C@@H]2CC/C(C)=C/CO
InChIInChI=1S/C27H38O6S/c1-19(2)9-8-15-27-17-24(32-4)33-26(27)25(22(27)13-12-20(3)14-16-28)23(29)18-34(30,31)21-10-6-5-7-11-21/h5-7,9-11,14,22,24-26,28H,8,12-13,15-18H2,1-4H3/b20-14+/t22-,24?,25+,26+,27-/m0/s1
InChIKeyQEQDKHXRZBKCQV-VYLJZUQCSA-N
MW490.66 g/mol
LogP4.49
Rot. Bonds12

About 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone

2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone (PubChem CID 12000345) has the molecular formula C27H38O6S and a molecular weight of 490.66 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone
PubChem CID12000345
Molecular FormulaC27H38O6S
Molecular Weight490.66 g/mol
Exact Mass490.24
IUPAC Name2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone
SMILESCOC1C[C@]2(CCC=C(C)C)[C@H](O1)[C@@H](C(=O)CS(=O)(=O)c1ccccc1)[C@@H]2CC/C(C)=C/CO
InChIInChI=1S/C27H38O6S/c1-19(2)9-8-15-27-17-24(32-4)33-26(27)25(22(27)13-12-20(3)14-16-28)23(29)18-34(30,31)21-10-6-5-7-11-21/h5-7,9-11,14,22,24-26,28H,8,12-13,15-18H2,1-4H3/b20-14+/t22-,24?,25+,26+,27-/m0/s1
InChIKeyQEQDKHXRZBKCQV-VYLJZUQCSA-N
XLogP4.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone with MolForge

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Related Compounds

(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one
CID 12000346

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone (CID 12000345) is 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone is COC1C[C@]2(CCC=C(C)C)[C@H](O1)[C@@H](C(=O)CS(=O)(=O)c1ccccc1)[C@@H]2CC/C(C)=C/CO.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone?
The InChIKey is QEQDKHXRZBKCQV-VYLJZUQCSA-N. The full InChI is InChI=1S/C27H38O6S/c1-19(2)9-8-15-27-17-24(32-4)33-26(27)25(22(27)13-12-20(3)14-16-28)23(29)18-34(30,31)21-10-6-5-7-11-21/h5-7,9-11,14,22,24-26,28H,8,12-13,15-18H2,1-4H3/b20-14+/t22-,24?,25+,26+,27-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone?
2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone has a molecular weight of 490.66 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(1R,5S,6S,7S)-6-[(E)-5-hydroxy-3-methylpent-3-enyl]-3-methoxy-5-(4-methylpent-3-enyl)-2-oxabicyclo[3.2.0]heptan-7-yl]ethanone is sourced from PubChem (CID 12000345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).