methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate

C18H24O7S — CID 141041621

IUPACmethyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(OS(=O)(=O)c2ccccc2)C[C@H](C)[C@@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C18H24O7S/c1-12-10-18(17(20)23-4,11-16(13(12)2)24-14(3)19)25-26(21,22)15-8-6-5-7-9-15/h5-9,12-13,16H,10-11H2,1-4H3/t12-,13+,16+,18-/m0/s1
InChIKeySSSUJJIXUYKAOI-XGIHMFCUSA-N
MW384.45 g/mol
LogP2.30
Rot. Bonds5

About methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate

methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate (PubChem CID 141041621) 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-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate
PubChem CID141041621
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Namemethyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(OS(=O)(=O)c2ccccc2)C[C@H](C)[C@@H](C)[C@H](OC(C)=O)C1
InChIInChI=1S/C18H24O7S/c1-12-10-18(17(20)23-4,11-16(13(12)2)24-14(3)19)25-26(21,22)15-8-6-5-7-9-15/h5-9,12-13,16H,10-11H2,1-4H3/t12-,13+,16+,18-/m0/s1
InChIKeySSSUJJIXUYKAOI-XGIHMFCUSA-N
XLogP2.30
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 ≤ 52.30
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-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate with MolForge

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Related Compounds

[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
CID 10785003
cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 162411529
methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 11474172
methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 91359335
methyl (1R,3S,5R)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate
CID 141041598
methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate
CID 141041603
methyl (1R,3R,5R)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate
CID 141041614
methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate
CID 141041618
methyl (1S,3S,5S)-1-(benzenesulfonyloxy)-3-hydroxy-5-methylcyclohexane-1-carboxylate
CID 141041622
methyl (1S,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 141585501
[(1S,2R,6R,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
CID 10688388
methyl (1R,3R,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 10926757

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate (CID 141041621) is methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate is COC(=O)[C@]1(OS(=O)(=O)c2ccccc2)C[C@H](C)[C@@H](C)[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate?
The InChIKey is SSSUJJIXUYKAOI-XGIHMFCUSA-N. The full InChI is InChI=1S/C18H24O7S/c1-12-10-18(17(20)23-4,11-16(13(12)2)24-14(3)19)25-26(21,22)15-8-6-5-7-9-15/h5-9,12-13,16H,10-11H2,1-4H3/t12-,13+,16+,18-/m0/s1.
What are the key properties of methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate?
methyl (1S,3R,4R,5S)-3-acetyloxy-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 2.30, 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-1-(benzenesulfonyloxy)-4,5-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 141041621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).