[(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate

C31H48O7S — CID 155364165

IUPAC[(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)C(C)(C)C[C@@](CCCC)(CCC(C)=O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H48O7S/c1-9-11-17-31(18-16-23(4)32)21-29(6,7)26(19-30(8,10-2)28(34)24(31)5)38-27(33)20-37-39(35,36)25-14-12-22(3)13-15-25/h10,12-15,24,26,28,34H,2,9,11,16-21H2,1,3-8H3/t24-,26+,28-,30+,31+/m0/s1
InChIKeyIJZUSEIMUUJVIF-YFVILTQKSA-N
MW564.79 g/mol
LogP6.17
Rot. Bonds12

About [(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate

[(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 155364165) has the molecular formula C31H48O7S and a molecular weight of 564.79 g/mol. Its IUPAC name is [(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name[(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID155364165
Molecular FormulaC31H48O7S
Molecular Weight564.79 g/mol
Exact Mass564.31
IUPAC Name[(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)C(C)(C)C[C@@](CCCC)(CCC(C)=O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H48O7S/c1-9-11-17-31(18-16-23(4)32)21-29(6,7)26(19-30(8,10-2)28(34)24(31)5)38-27(33)20-37-39(35,36)25-14-12-22(3)13-15-25/h10,12-15,24,26,28,34H,2,9,11,16-21H2,1,3-8H3/t24-,26+,28-,30+,31+/m0/s1
InChIKeyIJZUSEIMUUJVIF-YFVILTQKSA-N
XLogP6.17
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.79
LogP ≤ 56.17
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,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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
[(1'R,3'R,4'S,6'S,7'R,8'R,13'R)-4'-ethyl-3'-hydroxy-7',13'-dimethylspiro[1,3-dioxolane-2,9'-tricyclo[5.4.2.01,8]tridecane]-6'-yl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 164889770
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[(1S,2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-4-(oxiran-2-yl)-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 138747067
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
(11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 145362822
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 137375214

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of [(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 155364165) is [(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for [(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for [(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate is C=C[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)C(C)(C)C[C@@](CCCC)(CCC(C)=O)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is IJZUSEIMUUJVIF-YFVILTQKSA-N. The full InChI is InChI=1S/C31H48O7S/c1-9-11-17-31(18-16-23(4)32)21-29(6,7)26(19-30(8,10-2)28(34)24(31)5)38-27(33)20-37-39(35,36)25-14-12-22(3)13-15-25/h10,12-15,24,26,28,34H,2,9,11,16-21H2,1,3-8H3/t24-,26+,28-,30+,31+/m0/s1.
What are the key properties of [(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate?
[(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 564.79 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,6S,7S)-4-butyl-7-ethenyl-6-hydroxy-2,2,5,7-tetramethyl-4-(3-oxobutyl)cyclooctyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 155364165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).