[(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

C28H40O8S — CID 164889770

IUPAC[(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
SMILESCC[C@H]1C[C@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)C[C@]3(CCC4(OCCO4)[C@H]32)C[C@H]1O
InChIInChI=1S/C28H40O8S/c1-5-20-14-23(36-24(30)17-35-37(31,32)21-8-6-18(2)7-9-21)26(4)19(3)15-27(16-22(20)29)10-11-28(25(26)27)33-12-13-34-28/h6-9,19-20,22-23,25,29H,5,10-17H2,1-4H3/t19-,20+,22-,23+,25+,26+,27-/m1/s1
InChIKeyUDLWJAFIOZRJTL-YPSJKIHESA-N
MW536.69 g/mol
LogP3.98
Rot. Bonds6

About [(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

[(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 (PubChem CID 164889770) has the molecular formula C28H40O8S and a molecular weight of 536.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164889770
Molecular FormulaC28H40O8S
Molecular Weight536.69 g/mol
Exact Mass536.24
IUPAC Name[(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
SMILESCC[C@H]1C[C@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)C[C@]3(CCC4(OCCO4)[C@H]32)C[C@H]1O
InChIInChI=1S/C28H40O8S/c1-5-20-14-23(36-24(30)17-35-37(31,32)21-8-6-18(2)7-9-21)26(4)19(3)15-27(16-22(20)29)10-11-28(25(26)27)33-12-13-34-28/h6-9,19-20,22-23,25,29H,5,10-17H2,1-4H3/t19-,20+,22-,23+,25+,26+,27-/m1/s1
InChIKeyUDLWJAFIOZRJTL-YPSJKIHESA-N
XLogP3.98
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
[(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,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
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 137375214
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1C[C@H](OC(=O)COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)[C@H](C)C[C@]3(CCC4(OCCO4)[C@H]32)C[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is UDLWJAFIOZRJTL-YPSJKIHESA-N. The full InChI is InChI=1S/C28H40O8S/c1-5-20-14-23(36-24(30)17-35-37(31,32)21-8-6-18(2)7-9-21)26(4)19(3)15-27(16-22(20)29)10-11-28(25(26)27)33-12-13-34-28/h6-9,19-20,22-23,25,29H,5,10-17H2,1-4H3/t19-,20+,22-,23+,25+,26+,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 536.69 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164889770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).