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

C17H22O7S — CID 141041603

IUPACmethyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(OS(=O)(=O)c2ccccc2)C[C@H](C)C[C@H](OC(C)=O)C1
InChIInChI=1S/C17H22O7S/c1-12-9-14(23-13(2)18)11-17(10-12,16(19)22-3)24-25(20,21)15-7-5-4-6-8-15/h4-8,12,14H,9-11H2,1-3H3/t12-,14+,17-/m1/s1
InChIKeyJDDWKEOLSMFVGW-HACGYAERSA-N
MW370.42 g/mol
LogP2.06
Rot. Bonds5

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

methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate (PubChem CID 141041603) has the molecular formula C17H22O7S and a molecular weight of 370.42 g/mol. Its IUPAC name is methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate
PubChem CID141041603
Molecular FormulaC17H22O7S
Molecular Weight370.42 g/mol
Exact Mass370.11
IUPAC Namemethyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(OS(=O)(=O)c2ccccc2)C[C@H](C)C[C@H](OC(C)=O)C1
InChIInChI=1S/C17H22O7S/c1-12-9-14(23-13(2)18)11-17(10-12,16(19)22-3)24-25(20,21)15-7-5-4-6-8-15/h4-8,12,14H,9-11H2,1-3H3/t12-,14+,17-/m1/s1
InChIKeyJDDWKEOLSMFVGW-HACGYAERSA-N
XLogP2.06
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate (CID 141041603) is methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate is COC(=O)[C@@]1(OS(=O)(=O)c2ccccc2)C[C@H](C)C[C@H](OC(C)=O)C1.
What is the InChIKey of methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate?
The InChIKey is JDDWKEOLSMFVGW-HACGYAERSA-N. The full InChI is InChI=1S/C17H22O7S/c1-12-9-14(23-13(2)18)11-17(10-12,16(19)22-3)24-25(20,21)15-7-5-4-6-8-15/h4-8,12,14H,9-11H2,1-3H3/t12-,14+,17-/m1/s1.
What are the key properties of methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate?
methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,5R)-3-acetyloxy-1-(benzenesulfonyloxy)-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 141041603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).