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

C16H22O7S — CID 141041618

IUPACmethyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(OS(=O)(=O)c2ccccc2)C[C@H](C)[C@@H](C)[C@H](OO)C1
InChIInChI=1S/C16H22O7S/c1-11-9-16(15(17)21-3,10-14(22-18)12(11)2)23-24(19,20)13-7-5-4-6-8-13/h4-8,11-12,14,18H,9-10H2,1-3H3/t11-,12+,14+,16-/m0/s1
InChIKeyWADBVXRTZXMWLF-DMEJVMROSA-N
MW358.41 g/mol
LogP2.23
Rot. Bonds5

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

methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate (PubChem CID 141041618) has the molecular formula C16H22O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate
PubChem CID141041618
Molecular FormulaC16H22O7S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Namemethyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(OS(=O)(=O)c2ccccc2)C[C@H](C)[C@@H](C)[C@H](OO)C1
InChIInChI=1S/C16H22O7S/c1-11-9-16(15(17)21-3,10-14(22-18)12(11)2)23-24(19,20)13-7-5-4-6-8-13/h4-8,11-12,14,18H,9-10H2,1-3H3/t11-,12+,14+,16-/m0/s1
InChIKeyWADBVXRTZXMWLF-DMEJVMROSA-N
XLogP2.23
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate (CID 141041618) is methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate is COC(=O)[C@]1(OS(=O)(=O)c2ccccc2)C[C@H](C)[C@@H](C)[C@H](OO)C1.
What is the InChIKey of methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate?
The InChIKey is WADBVXRTZXMWLF-DMEJVMROSA-N. The full InChI is InChI=1S/C16H22O7S/c1-11-9-16(15(17)21-3,10-14(22-18)12(11)2)23-24(19,20)13-7-5-4-6-8-13/h4-8,11-12,14,18H,9-10H2,1-3H3/t11-,12+,14+,16-/m0/s1.
What are the key properties of methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate?
methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5S)-1-(benzenesulfonyloxy)-3-hydroperoxy-4,5-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 141041618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).