(1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C16H16O5S — CID 101126121

IUPAC(1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCO[C@@H]1OC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O5S/c1-20-15-16(22(18,19)12-5-3-2-4-6-12)11-8-7-10(9-11)13(16)14(17)21-15/h2-8,10-11,13,15H,9H2,1H3/t10-,11+,13-,15+,16+/m0/s1
InChIKeyRMYPEUMHCVLBSG-BOOVAVIHSA-N
MW320.37 g/mol
LogP1.55
Rot. Bonds3

About (1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 101126121) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is (1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID101126121
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name(1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCO[C@@H]1OC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O5S/c1-20-15-16(22(18,19)12-5-3-2-4-6-12)11-8-7-10(9-11)13(16)14(17)21-15/h2-8,10-11,13,15H,9H2,1H3/t10-,11+,13-,15+,16+/m0/s1
InChIKeyRMYPEUMHCVLBSG-BOOVAVIHSA-N
XLogP1.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 101126121) is (1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is CO[C@@H]1OC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@]12S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is RMYPEUMHCVLBSG-BOOVAVIHSA-N. The full InChI is InChI=1S/C16H16O5S/c1-20-15-16(22(18,19)12-5-3-2-4-6-12)11-8-7-10(9-11)13(16)14(17)21-15/h2-8,10-11,13,15H,9H2,1H3/t10-,11+,13-,15+,16+/m0/s1.
What are the key properties of (1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 320.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,7S)-6-(benzenesulfonyl)-5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 101126121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).