[(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate

C17H22O5S — CID 10497227

IUPAC[(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate
SMILESCOc1cc2c(cc1C)C[C@]1(C)C(=O)[C@H]2CC[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C17H22O5S/c1-10-7-11-9-17(2)15(22-23(4,19)20)6-5-12(16(17)18)13(11)8-14(10)21-3/h7-8,12,15H,5-6,9H2,1-4H3/t12-,15-,17-/m0/s1
InChIKeyOEVSOFRHLOVPAI-NUTKFTJISA-N
MW338.43 g/mol
LogP2.36
Rot. Bonds3

About [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate

[(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate (PubChem CID 10497227) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate
PubChem CID10497227
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name[(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate
SMILESCOc1cc2c(cc1C)C[C@]1(C)C(=O)[C@H]2CC[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C17H22O5S/c1-10-7-11-9-17(2)15(22-23(4,19)20)6-5-12(16(17)18)13(11)8-14(10)21-3/h7-8,12,15H,5-6,9H2,1-4H3/t12-,15-,17-/m0/s1
InChIKeyOEVSOFRHLOVPAI-NUTKFTJISA-N
XLogP2.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate?
The IUPAC name of [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate (CID 10497227) is [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate.
What is the SMILES notation for [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate?
The canonical SMILES for [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate is COc1cc2c(cc1C)C[C@]1(C)C(=O)[C@H]2CC[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate?
The InChIKey is OEVSOFRHLOVPAI-NUTKFTJISA-N. The full InChI is InChI=1S/C17H22O5S/c1-10-7-11-9-17(2)15(22-23(4,19)20)6-5-12(16(17)18)13(11)8-14(10)21-3/h7-8,12,15H,5-6,9H2,1-4H3/t12-,15-,17-/m0/s1.
What are the key properties of [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate?
[(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate has a molecular weight of 338.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S)-4-methoxy-5,9-dimethyl-13-oxo-10-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl] methanesulfonate is sourced from PubChem (CID 10497227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).