[(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

C31H46O7S — CID 130207995

IUPAC[(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESC=C[C@@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)C(C)CC[C@@](CCC(C)=O)(C2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H46O7S/c1-9-29(7)18-26(38-27(33)19-37-39(35,36)25-12-10-20(2)11-13-25)30(8)21(3)14-16-31(24(30)6,17-15-22(4)32)23(5)28(29)34/h9-13,21,23-24,26,28,34H,1,14-19H2,2-8H3/t21?,23-,24?,26+,28-,29-,30+,31-/m0/s1
InChIKeyUUEOAYNUBQXQTE-XHFXULORSA-N
MW562.77 g/mol
LogP5.63
Rot. Bonds9

About [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

[(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 130207995) has the molecular formula C31H46O7S and a molecular weight of 562.77 g/mol. Its IUPAC name is [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name[(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID130207995
Molecular FormulaC31H46O7S
Molecular Weight562.77 g/mol
Exact Mass562.30
IUPAC Name[(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESC=C[C@@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)C(C)CC[C@@](CCC(C)=O)(C2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H46O7S/c1-9-29(7)18-26(38-27(33)19-37-39(35,36)25-12-10-20(2)11-13-25)30(8)21(3)14-16-31(24(30)6,17-15-22(4)32)23(5)28(29)34/h9-13,21,23-24,26,28,34H,1,14-19H2,2-8H3/t21?,23-,24?,26+,28-,29-,30+,31-/m0/s1
InChIKeyUUEOAYNUBQXQTE-XHFXULORSA-N
XLogP5.63
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 55.63
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 [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 130207995) is [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is C=C[C@@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)C(C)CC[C@@](CCC(C)=O)(C2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is UUEOAYNUBQXQTE-XHFXULORSA-N. The full InChI is InChI=1S/C31H46O7S/c1-9-29(7)18-26(38-27(33)19-37-39(35,36)25-12-10-20(2)11-13-25)30(8)21(3)14-16-31(24(30)6,17-15-22(4)32)23(5)28(29)34/h9-13,21,23-24,26,28,34H,1,14-19H2,2-8H3/t21?,23-,24?,26+,28-,29-,30+,31-/m0/s1.
What are the key properties of [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
[(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 562.77 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5S,6R,7R)-4-ethenyl-5-hydroxy-1,4,6,10,11-pentamethyl-7-(3-oxobutyl)-2-bicyclo[5.3.1]undecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 130207995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).