methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C18H24O7S — CID 91359335

IUPACmethyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C18H24O7S/c1-11-5-7-15(8-6-11)26(21,22)25-17-10-14(18(20)23-4)9-16(12(17)2)24-13(3)19/h5-8,12,14,16-17H,9-10H2,1-4H3/t12-,14+,16-,17+/m1/s1
InChIKeyKFHSKVMLHRDVSD-UOJCXKCYSA-N
MW384.45 g/mol
LogP2.22
Rot. Bonds5

About methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 91359335) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID91359335
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Namemethyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C18H24O7S/c1-11-5-7-15(8-6-11)26(21,22)25-17-10-14(18(20)23-4)9-16(12(17)2)24-13(3)19/h5-8,12,14,16-17H,9-10H2,1-4H3/t12-,14+,16-,17+/m1/s1
InChIKeyKFHSKVMLHRDVSD-UOJCXKCYSA-N
XLogP2.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate with MolForge

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Related Compounds

Methyl (1R,3R,4S,5R)-3-(acetyloxy)-4-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)cyclohexanecarboxylate
CID 165340367
2-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)ethyl 4-methylbenzenesulfonate
CID 117630932
2-(1-Oxo-2-oxaspiro[4.5]decan-3-yl)ethyl 4-methylbenzenesulfonate
CID 117631642
trans-(2-Acetoxycyclohexyl)methyl p-toluenesulfonate
CID 129803861
Ethyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 86762203
4-[[[4-(Trifluoromethyl)phenyl]sulfonyl]oxy]cyclohexaneacetic acid ethyl ester
CID 86762206
Ethyl 3-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]propanoate
CID 87411480
Tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
CID 10785003
3-(2-Ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate
CID 11659876
Isopropyl-4r-methyl-6-tosyloxyhexanoate
CID 129819624
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 91359335) is methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](C)[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is KFHSKVMLHRDVSD-UOJCXKCYSA-N. The full InChI is InChI=1S/C18H24O7S/c1-11-5-7-15(8-6-11)26(21,22)25-17-10-14(18(20)23-4)9-16(12(17)2)24-13(3)19/h5-8,12,14,16-17H,9-10H2,1-4H3/t12-,14+,16-,17+/m1/s1.
What are the key properties of methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 91359335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).