[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

C30H40O7S — CID 89007770

IUPAC[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H40O7S/c1-7-27(5)15-23(37-24(32)16-36-38(34,35)21-10-8-18(2)9-11-21)28(6)19(3)14-30-17-29(26(28)30,13-12-22(30)31)20(4)25(27)33/h7-11,19-20,23,25-26,33H,1,12-17H2,2-6H3/t19?,20-,23+,25-,26?,27+,28?,29?,30?/m0/s1
InChIKeyPDUUFAOZMKODPQ-OACZTWJHSA-N
MW544.71 g/mol
LogP4.61
Rot. Bonds6

About [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 89007770) has the molecular formula C30H40O7S and a molecular weight of 544.71 g/mol. Its IUPAC name is [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID89007770
Molecular FormulaC30H40O7S
Molecular Weight544.71 g/mol
Exact Mass544.25
IUPAC Name[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H40O7S/c1-7-27(5)15-23(37-24(32)16-36-38(34,35)21-10-8-18(2)9-11-21)28(6)19(3)14-30-17-29(26(28)30,13-12-22(30)31)20(4)25(27)33/h7-11,19-20,23,25-26,33H,1,12-17H2,2-6H3/t19?,20-,23+,25-,26?,27+,28?,29?,30?/m0/s1
InChIKeyPDUUFAOZMKODPQ-OACZTWJHSA-N
XLogP4.61
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.71
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 89007770) is [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is C=C[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is PDUUFAOZMKODPQ-OACZTWJHSA-N. The full InChI is InChI=1S/C30H40O7S/c1-7-27(5)15-23(37-24(32)16-36-38(34,35)21-10-8-18(2)9-11-21)28(6)19(3)14-30-17-29(26(28)30,13-12-22(30)31)20(4)25(27)33/h7-11,19-20,23,25-26,33H,1,12-17H2,2-6H3/t19?,20-,23+,25-,26?,27+,28?,29?,30?/m0/s1.
What are the key properties of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 544.71 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 89007770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).