1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone

C21H20O5S — CID 10786261

IUPAC1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone
SMILESCC(=O)C12C3(S(=O)(=O)c4ccccc4)[C@@H]4C=C[C@@]1(CCC[C@]21C=C[C@H]3O1)O4
InChIInChI=1S/C21H20O5S/c1-14(22)21-18-10-5-11-19(21)13-9-17(26-19)20(21,16(25-18)8-12-18)27(23,24)15-6-3-2-4-7-15/h2-4,6-9,12-13,16-17H,5,10-11H2,1H3/t16-,17+,18+,19-,20?,21?
InChIKeyUTMKREWIFOFQOD-LPWRKZRBSA-N
MW384.45 g/mol
LogP2.37
Rot. Bonds3

About 1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone

1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone (PubChem CID 10786261) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone
PubChem CID10786261
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone
SMILESCC(=O)C12C3(S(=O)(=O)c4ccccc4)[C@@H]4C=C[C@@]1(CCC[C@]21C=C[C@H]3O1)O4
InChIInChI=1S/C21H20O5S/c1-14(22)21-18-10-5-11-19(21)13-9-17(26-19)20(21,16(25-18)8-12-18)27(23,24)15-6-3-2-4-7-15/h2-4,6-9,12-13,16-17H,5,10-11H2,1H3/t16-,17+,18+,19-,20?,21?
InChIKeyUTMKREWIFOFQOD-LPWRKZRBSA-N
XLogP2.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.37
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 1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone?
The IUPAC name of 1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone (CID 10786261) is 1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone.
What is the SMILES notation for 1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone?
The canonical SMILES for 1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone is CC(=O)C12C3(S(=O)(=O)c4ccccc4)[C@@H]4C=C[C@@]1(CCC[C@]21C=C[C@H]3O1)O4.
What is the InChIKey of 1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone?
The InChIKey is UTMKREWIFOFQOD-LPWRKZRBSA-N. The full InChI is InChI=1S/C21H20O5S/c1-14(22)21-18-10-5-11-19(21)13-9-17(26-19)20(21,16(25-18)8-12-18)27(23,24)15-6-3-2-4-7-15/h2-4,6-9,12-13,16-17H,5,10-11H2,1H3/t16-,17+,18+,19-,20?,21?.
What are the key properties of 1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone?
1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone has a molecular weight of 384.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]ethanone is sourced from PubChem (CID 10786261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).