dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate

C21H28O8S — CID 11247670

IUPACdimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1C(O)C(C(=O)OC(C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H28O8S/c1-12-7-9-13(10-8-12)30(26)16(17(23)29-20(2,3)4)15(22)14-11-21(14,18(24)27-5)19(25)28-6/h7-10,14-16,22H,11H2,1-6H3/t14?,15?,16?,30-/m0/s1
InChIKeyBESXEIBCMDTUIH-DOHIKQPYSA-N
MW440.51 g/mol
LogP1.53
Rot. Bonds7

About dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate (PubChem CID 11247670) has the molecular formula C21H28O8S and a molecular weight of 440.51 g/mol. Its IUPAC name is dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate
PubChem CID11247670
Molecular FormulaC21H28O8S
Molecular Weight440.51 g/mol
Exact Mass440.15
IUPAC Namedimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1C(O)C(C(=O)OC(C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H28O8S/c1-12-7-9-13(10-8-12)30(26)16(17(23)29-20(2,3)4)15(22)14-11-21(14,18(24)27-5)19(25)28-6/h7-10,14-16,22H,11H2,1-6H3/t14?,15?,16?,30-/m0/s1
InChIKeyBESXEIBCMDTUIH-DOHIKQPYSA-N
XLogP1.53
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
Btrjiflawslcfx-asblnrpksa-
CID 23256306
Btrjiflawslcfx-gcrwuvbdsa-
CID 23256307
3-(3-Ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 20256835
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
Ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate
CID 70464009
cis-(1S,3R)-3-(3-ethoxy-1-hydroxy-3-oxo-2-phenylsulfanylpropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139605032
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate (CID 11247670) is dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1C(O)C(C(=O)OC(C)(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is BESXEIBCMDTUIH-DOHIKQPYSA-N. The full InChI is InChI=1S/C21H28O8S/c1-12-7-9-13(10-8-12)30(26)16(17(23)29-20(2,3)4)15(22)14-11-21(14,18(24)27-5)19(25)28-6/h7-10,14-16,22H,11H2,1-6H3/t14?,15?,16?,30-/m0/s1.
What are the key properties of dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 440.51 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 11247670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).