dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate

C17H22O6S — CID 10066716

IUPACdimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate
SMILESCCC(O)[C@@]1([S@@](=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H22O6S/c1-5-13(18)17(24(21)12-8-6-11(2)7-9-12)10-16(17,14(19)22-3)15(20)23-4/h6-9,13,18H,5,10H2,1-4H3/t13?,17-,24-/m0/s1
InChIKeyZVEASVTYRBQRSZ-CFMHPDKWSA-N
MW354.42 g/mol
LogP1.35
Rot. Bonds6

About dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate

dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate (PubChem CID 10066716) has the molecular formula C17H22O6S and a molecular weight of 354.42 g/mol. Its IUPAC name is dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate
PubChem CID10066716
Molecular FormulaC17H22O6S
Molecular Weight354.42 g/mol
Exact Mass354.11
IUPAC Namedimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate
SMILESCCC(O)[C@@]1([S@@](=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H22O6S/c1-5-13(18)17(24(21)12-8-6-11(2)7-9-12)10-16(17,14(19)22-3)15(20)23-4/h6-9,13,18H,5,10H2,1-4H3/t13?,17-,24-/m0/s1
InChIKeyZVEASVTYRBQRSZ-CFMHPDKWSA-N
XLogP1.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 21671021
3-(3-Ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 20256835
(5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoic acid
CID 20679559
cis-methyl (1S,2S)-1,2-dihydroxy-3,3-dimethyl-2-[(1R,2R)-1,2,3-trihydroxy-3-(4-methylphenyl)sulfonylpropyl]cyclopropane-1-carboxylate
CID 53778820
(2R,3R)-4-tert-butyl-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoic acid
CID 54521825
cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-lambda4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate
CID 57280883
(3S,5S)-3,5-dihydroxy-6-(4-methylphenyl)sulfinylhexanoic acid
CID 70182535
cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139605032
methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 141448734
1-(3-Ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 158177595
methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoate
CID 9882729
diethyl (2R)-2-[(S)-(4-methylphenyl)sulfinyl]-2-propanoylcyclopropane-1,1-dicarboxylate
CID 9999822

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate (CID 10066716) is dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate is CCC(O)[C@@]1([S@@](=O)c2ccc(C)cc2)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is ZVEASVTYRBQRSZ-CFMHPDKWSA-N. The full InChI is InChI=1S/C17H22O6S/c1-5-13(18)17(24(21)12-8-6-11(2)7-9-12)10-16(17,14(19)22-3)15(20)23-4/h6-9,13,18H,5,10H2,1-4H3/t13?,17-,24-/m0/s1.
What are the key properties of dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate?
dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 354.42 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 10066716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).