methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C17H24O9S — CID 88823676

IUPACmethyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O9S/c1-10-5-7-11(8-6-10)27(21,22)24-9-12(18)13(19)14-15(16(20)23-4)26-17(2,3)25-14/h5-8,12-15,18-19H,9H2,1-4H3/t12-,13+,14-,15-/m0/s1
InChIKeyRVNDPKBFBOWZKB-XGUBFFRZSA-N
MW404.44 g/mol
LogP0.12
Rot. Bonds7

About methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 88823676) has the molecular formula C17H24O9S and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID88823676
Molecular FormulaC17H24O9S
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC Namemethyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O9S/c1-10-5-7-11(8-6-10)27(21,22)24-9-12(18)13(19)14-15(16(20)23-4)26-17(2,3)25-14/h5-8,12-15,18-19H,9H2,1-4H3/t12-,13+,14-,15-/m0/s1
InChIKeyRVNDPKBFBOWZKB-XGUBFFRZSA-N
XLogP0.12
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 88823676) is methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is RVNDPKBFBOWZKB-XGUBFFRZSA-N. The full InChI is InChI=1S/C17H24O9S/c1-10-5-7-11(8-6-10)27(21,22)24-9-12(18)13(19)14-15(16(20)23-4)26-17(2,3)25-14/h5-8,12-15,18-19H,9H2,1-4H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 88823676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).