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

C17H22O8S — CID 165340367

IUPACmethyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H22O8S/c1-10-4-6-13(7-5-10)26(21,22)25-15-9-12(17(20)23-3)8-14(16(15)19)24-11(2)18/h4-7,12,14-16,19H,8-9H2,1-3H3/t12-,14-,15-,16+/m1/s1
InChIKeyREXPDXANDCKJFG-MIGQKNRLSA-N
MW386.42 g/mol
LogP0.94
Rot. Bonds5

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

methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 165340367) has the molecular formula C17H22O8S and a molecular weight of 386.42 g/mol. Its IUPAC name is methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID165340367
Molecular FormulaC17H22O8S
Molecular Weight386.42 g/mol
Exact Mass386.10
IUPAC Namemethyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C17H22O8S/c1-10-4-6-13(7-5-10)26(21,22)25-15-9-12(17(20)23-3)8-14(16(15)19)24-11(2)18/h4-7,12,14-16,19H,8-9H2,1-3H3/t12-,14-,15-,16+/m1/s1
InChIKeyREXPDXANDCKJFG-MIGQKNRLSA-N
XLogP0.94
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 165340367) is methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is REXPDXANDCKJFG-MIGQKNRLSA-N. The full InChI is InChI=1S/C17H22O8S/c1-10-4-6-13(7-5-10)26(21,22)25-15-9-12(17(20)23-3)8-14(16(15)19)24-11(2)18/h4-7,12,14-16,19H,8-9H2,1-3H3/t12-,14-,15-,16+/m1/s1.
What are the key properties of methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 386.42 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 165340367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).