methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate

C19H24O6S — CID 10571823

IUPACmethyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12C(=O)[C@@H](C[C@H]1C)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C[C@@H]2C
InChIInChI=1S/C19H24O6S/c1-11-5-7-14(8-6-11)26(22,23)25-16-10-13(3)19(18(21)24-4)12(2)9-15(16)17(19)20/h5-8,12-13,15-16H,9-10H2,1-4H3/t12-,13+,15+,16+,19+/m1/s1
InChIKeyNTZLRBGDTAYQSP-VOCSUFDSSA-N
MW380.46 g/mol
LogP2.49
Rot. Bonds4

About methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate

methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate (PubChem CID 10571823) has the molecular formula C19H24O6S and a molecular weight of 380.46 g/mol. Its IUPAC name is methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate
PubChem CID10571823
Molecular FormulaC19H24O6S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Namemethyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12C(=O)[C@@H](C[C@H]1C)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C[C@@H]2C
InChIInChI=1S/C19H24O6S/c1-11-5-7-14(8-6-11)26(22,23)25-16-10-13(3)19(18(21)24-4)12(2)9-15(16)17(19)20/h5-8,12-13,15-16H,9-10H2,1-4H3/t12-,13+,15+,16+,19+/m1/s1
InChIKeyNTZLRBGDTAYQSP-VOCSUFDSSA-N
XLogP2.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate
CID 11269313
cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 162411529
Dimethyl 5-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 296842
dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate
CID 10507317
methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate
CID 88510549
methyl (4R)-4-[(3R,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118549235
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118549237
Cholic Acid Impurity 60
CID 129315265
methyl (3R)-3-[(3R,5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 130196888
[(2S)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 139900106
methyl 4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 146256988
methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-3-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 156805326

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate (CID 10571823) is methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate is COC(=O)[C@@]12C(=O)[C@@H](C[C@H]1C)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C[C@@H]2C.
What is the InChIKey of methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is NTZLRBGDTAYQSP-VOCSUFDSSA-N. The full InChI is InChI=1S/C19H24O6S/c1-11-5-7-14(8-6-11)26(22,23)25-16-10-13(3)19(18(21)24-4)12(2)9-15(16)17(19)20/h5-8,12-13,15-16H,9-10H2,1-4H3/t12-,13+,15+,16+,19+/m1/s1.
What are the key properties of methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate?
methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,5S,7R)-2,7-dimethyl-4-(4-methylphenyl)sulfonyloxy-8-oxobicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 10571823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).