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

C28H40O7S — CID 155439206

IUPAC[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-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)C[C@@H](C)C(=O)[C@@H]2C)[C@@H]13
InChIInChI=1S/C28H40O7S/c1-17-7-9-21(10-8-17)36(31,32)34-16-24(29)35-23-15-18(2)25(30)20(4)28-13-11-19(3)27(23,5)26(28)22(33-6)12-14-28/h7-10,18-20,22-23,26H,11-16H2,1-6H3/t18-,19-,20+,22-,23-,26-,27+,28+/m1/s1
InChIKeyBLVHVJLQDWLRKG-FYBIBNLASA-N
MW520.69 g/mol
LogP4.70
Rot. Bonds6

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

[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 155439206) has the molecular formula C28H40O7S and a molecular weight of 520.69 g/mol. Its IUPAC name is [(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

Compound Name[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
PubChem CID155439206
Molecular FormulaC28H40O7S
Molecular Weight520.69 g/mol
Exact Mass520.25
IUPAC Name[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-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)C[C@@H](C)C(=O)[C@@H]2C)[C@@H]13
InChIInChI=1S/C28H40O7S/c1-17-7-9-21(10-8-17)36(31,32)34-16-24(29)35-23-15-18(2)25(30)20(4)28-13-11-19(3)27(23,5)26(28)22(33-6)12-14-28/h7-10,18-20,22-23,26H,11-16H2,1-6H3/t18-,19-,20+,22-,23-,26-,27+,28+/m1/s1
InChIKeyBLVHVJLQDWLRKG-FYBIBNLASA-N
XLogP4.70
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.69
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
[(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 118266203
[(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
(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 161343358
[(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
[(1R,2R,4S,6R,7R,8R,10S)-4-[(2E)-2-hydroxyiminoethyl]-2,4,7,8-tetramethyl-3-oxo-6-tetracyclo[8.4.1.01,11.07,11]pentadecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 172917673
(2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 162111569
[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate
CID 53495821
[(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
[(1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
CID 122692747
(11-ethenyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 145362822

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The IUPAC name of [(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 155439206) is [(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.
What is the SMILES notation for [(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The canonical SMILES for [(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-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)C[C@@H](C)C(=O)[C@@H]2C)[C@@H]13.
What is the InChIKey of [(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
The InChIKey is BLVHVJLQDWLRKG-FYBIBNLASA-N. The full InChI is InChI=1S/C28H40O7S/c1-17-7-9-21(10-8-17)36(31,32)34-16-24(29)35-23-15-18(2)25(30)20(4)28-13-11-19(3)27(23,5)26(28)22(33-6)12-14-28/h7-10,18-20,22-23,26H,11-16H2,1-6H3/t18-,19-,20+,22-,23-,26-,27+,28+/m1/s1.
What are the key properties of [(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?
[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 520.69 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 155439206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).