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

C21H20O6S — CID 10763510

IUPACmethyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate
SMILESCOC(=O)C12C3(S(=O)(=O)c4ccccc4)[C@@H]4C=C[C@@]1(CCC[C@]21C=C[C@H]3O1)O4
InChIInChI=1S/C21H20O6S/c1-25-17(22)21-18-10-5-11-19(21)13-9-16(27-19)20(21,15(26-18)8-12-18)28(23,24)14-6-3-2-4-7-14/h2-4,6-9,12-13,15-16H,5,10-11H2,1H3/t15-,16+,18+,19-,20?,21?
InChIKeyWQATXZNALGYNID-ISRJBHOESA-N
MW400.45 g/mol
LogP1.96
Rot. Bonds3

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

methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate (PubChem CID 10763510) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate
PubChem CID10763510
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Namemethyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate
SMILESCOC(=O)C12C3(S(=O)(=O)c4ccccc4)[C@@H]4C=C[C@@]1(CCC[C@]21C=C[C@H]3O1)O4
InChIInChI=1S/C21H20O6S/c1-25-17(22)21-18-10-5-11-19(21)13-9-16(27-19)20(21,15(26-18)8-12-18)28(23,24)14-6-3-2-4-7-14/h2-4,6-9,12-13,15-16H,5,10-11H2,1H3/t15-,16+,18+,19-,20?,21?
InChIKeyWQATXZNALGYNID-ISRJBHOESA-N
XLogP1.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate with MolForge

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Related Compounds

methyl (1R,5S,8R,10R,11R)-11-(benzenesulfonylmethyl)-9,9-dimethyl-3-oxo-4,12-dioxatetracyclo[8.3.1.01,5.08,13]tetradecane-8-carboxylate
CID 134882429
[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methoxy-tert-butyl-dimethylsilane
CID 10505113
[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol
CID 10738044
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
methyl (1R,5S,8R,10R,11R,13S)-11-(benzenesulfonylmethyl)-9,9-dimethyl-3-oxo-4,12-dioxatetracyclo[8.3.1.01,5.08,13]tetradecane-8-carboxylate
CID 11091587

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate?
The IUPAC name of methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate (CID 10763510) is methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate.
What is the SMILES notation for methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate?
The canonical SMILES for methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate is COC(=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 methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate?
The InChIKey is WQATXZNALGYNID-ISRJBHOESA-N. The full InChI is InChI=1S/C21H20O6S/c1-25-17(22)21-18-10-5-11-19(21)13-9-16(27-19)20(21,15(26-18)8-12-18)28(23,24)14-6-3-2-4-7-14/h2-4,6-9,12-13,15-16H,5,10-11H2,1H3/t15-,16+,18+,19-,20?,21?.
What are the key properties of methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate?
methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-diene-13-carboxylate is sourced from PubChem (CID 10763510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).