cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate

C17H22O9S — CID 57280883

IUPACcis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(O)C(C)(C)[C@]1(O)[C@H](O)C(=O)C(=O)S(O)(O)c1ccc(C)cc1
InChIInChI=1S/C17H22O9S/c1-9-5-7-10(8-6-9)27(24,25)13(20)11(18)12(19)16(22)15(2,3)17(16,23)14(21)26-4/h5-8,12,19,22-25H,1-4H3/t12-,16-,17+/m1/s1
InChIKeyQOCQXVKSTLMSLC-JLZZUVOBSA-N
MW402.42 g/mol
LogP0.24
Rot. Bonds5

About cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate

cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate (PubChem CID 57280883) has the molecular formula C17H22O9S and a molecular weight of 402.42 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate
PubChem CID57280883
Molecular FormulaC17H22O9S
Molecular Weight402.42 g/mol
Exact Mass402.10
IUPAC Namecis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(O)C(C)(C)[C@]1(O)[C@H](O)C(=O)C(=O)S(O)(O)c1ccc(C)cc1
InChIInChI=1S/C17H22O9S/c1-9-5-7-10(8-6-9)27(24,25)13(20)11(18)12(19)16(22)15(2,3)17(16,23)14(21)26-4/h5-8,12,19,22-25H,1-4H3/t12-,16-,17+/m1/s1
InChIKeyQOCQXVKSTLMSLC-JLZZUVOBSA-N
XLogP0.24
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
dimethyl (2R)-2-(1-hydroxypropyl)-2-[(S)-(4-methylphenyl)sulfinyl]cyclopropane-1,1-dicarboxylate
CID 10066716
dimethyl 2-[1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate
CID 11247670
Dimethyl 2-[1-hydroxy-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]cyclopropane-1,1-dicarboxylate
CID 23244678

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate (CID 57280883) is cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate is COC(=O)[C@]1(O)C(C)(C)[C@]1(O)[C@H](O)C(=O)C(=O)S(O)(O)c1ccc(C)cc1.
What is the InChIKey of cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate?
The InChIKey is QOCQXVKSTLMSLC-JLZZUVOBSA-N. The full InChI is InChI=1S/C17H22O9S/c1-9-5-7-10(8-6-9)27(24,25)13(20)11(18)12(19)16(22)15(2,3)17(16,23)14(21)26-4/h5-8,12,19,22-25H,1-4H3/t12-,16-,17+/m1/s1.
What are the key properties of cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate?
cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate has a molecular weight of 402.42 g/mol, XLogP of 0.24, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-[(1S)-3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-1-hydroxy-2,3-dioxopropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57280883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).