cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate

C18H22O7S — CID 14682680

IUPACcis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)C[C@@H](C2OCCO2)C(=O)C[C@H]1C
InChIInChI=1S/C18H22O7S/c1-12-10-15(19)14(16-24-8-9-25-16)11-18(12,17(20)23-2)26(21,22)13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3/t12-,14-,18?/m1/s1
InChIKeyHYSNSXUPBBZIDI-LTPICJTISA-N
MW382.43 g/mol
LogP1.36
Rot. Bonds4

About cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate

cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate (PubChem CID 14682680) has the molecular formula C18H22O7S and a molecular weight of 382.43 g/mol. Its IUPAC name is cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
PubChem CID14682680
Molecular FormulaC18H22O7S
Molecular Weight382.43 g/mol
Exact Mass382.11
IUPAC Namecis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)C[C@@H](C2OCCO2)C(=O)C[C@H]1C
InChIInChI=1S/C18H22O7S/c1-12-10-15(19)14(16-24-8-9-25-16)11-18(12,17(20)23-2)26(21,22)13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3/t12-,14-,18?/m1/s1
InChIKeyHYSNSXUPBBZIDI-LTPICJTISA-N
XLogP1.36
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate with MolForge

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Related Compounds

(2S,3S,5R)-2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 71578777
2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 132514267
2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 135034395
(2S,3S,5R)-2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 168330345

Frequently Asked Questions

What is the IUPAC name of cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate (CID 14682680) is cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccccc2)C[C@@H](C2OCCO2)C(=O)C[C@H]1C.
What is the InChIKey of cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is HYSNSXUPBBZIDI-LTPICJTISA-N. The full InChI is InChI=1S/C18H22O7S/c1-12-10-15(19)14(16-24-8-9-25-16)11-18(12,17(20)23-2)26(21,22)13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3/t12-,14-,18?/m1/s1.
What are the key properties of cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate?
cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 382.43 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (2R,5S)-1-(benzenesulfonyl)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 14682680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).