[(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

C29H42O7S — CID 138747149

IUPAC[(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCO[C@@H]1CC[C@@]23CC[C@@H](C)[C@@](C)([C@H](OC(=O)COS(=O)(=O)c4ccc(C)cc4)CC(C)(C)C(=O)[C@@H]2C)[C@@H]13
InChIInChI=1S/C29H42O7S/c1-18-8-10-21(11-9-18)37(32,33)35-17-24(30)36-23-16-27(4,5)26(31)20(3)29-14-12-19(2)28(23,6)25(29)22(34-7)13-15-29/h8-11,19-20,22-23,25H,12-17H2,1-7H3/t19-,20+,22-,23-,25-,28+,29+/m1/s1
InChIKeyOTIFKPXDCDLMDE-PQLJKXPUSA-N
MW534.72 g/mol
LogP5.09
Rot. Bonds6

About [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

[(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 138747149) has the molecular formula C29H42O7S and a molecular weight of 534.72 g/mol. Its IUPAC name is [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID138747149
Molecular FormulaC29H42O7S
Molecular Weight534.72 g/mol
Exact Mass534.27
IUPAC Name[(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESCO[C@@H]1CC[C@@]23CC[C@@H](C)[C@@](C)([C@H](OC(=O)COS(=O)(=O)c4ccc(C)cc4)CC(C)(C)C(=O)[C@@H]2C)[C@@H]13
InChIInChI=1S/C29H42O7S/c1-18-8-10-21(11-9-18)37(32,33)35-17-24(30)36-23-16-27(4,5)26(31)20(3)29-14-12-19(2)28(23,6)25(29)22(34-7)13-15-29/h8-11,19-20,22-23,25H,12-17H2,1-7H3/t19-,20+,22-,23-,25-,28+,29+/m1/s1
InChIKeyOTIFKPXDCDLMDE-PQLJKXPUSA-N
XLogP5.09
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 138747149) is [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is CO[C@@H]1CC[C@@]23CC[C@@H](C)[C@@](C)([C@H](OC(=O)COS(=O)(=O)c4ccc(C)cc4)CC(C)(C)C(=O)[C@@H]2C)[C@@H]13.
What is the InChIKey of [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is OTIFKPXDCDLMDE-PQLJKXPUSA-N. The full InChI is InChI=1S/C29H42O7S/c1-18-8-10-21(11-9-18)37(32,33)35-17-24(30)36-23-16-27(4,5)26(31)20(3)29-14-12-19(2)28(23,6)25(29)22(34-7)13-15-29/h8-11,19-20,22-23,25H,12-17H2,1-7H3/t19-,20+,22-,23-,25-,28+,29+/m1/s1.
What are the key properties of [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
[(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 534.72 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R,8S,9R,14R)-9-methoxy-2,4,4,7,14-pentamethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 138747149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).