methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate

C23H32O8S — CID 10367358

IUPACmethyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@](CC(=O)OC)(S(=O)(=O)c2ccccc2)C(=O)O[C@@]1(C)CCCC(C)C
InChIInChI=1S/C23H32O8S/c1-16(2)10-9-13-22(3)18(14-19(24)29-4)23(21(26)31-22,15-20(25)30-5)32(27,28)17-11-7-6-8-12-17/h6-8,11-12,16,18H,9-10,13-15H2,1-5H3/t18-,22-,23+/m0/s1
InChIKeyWEBNOWWIUJFOQJ-OFAXGOBFSA-N
MW468.57 g/mol
LogP3.08
Rot. Bonds10

About methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate

methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate (PubChem CID 10367358) has the molecular formula C23H32O8S and a molecular weight of 468.57 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
PubChem CID10367358
Molecular FormulaC23H32O8S
Molecular Weight468.57 g/mol
Exact Mass468.18
IUPAC Namemethyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@](CC(=O)OC)(S(=O)(=O)c2ccccc2)C(=O)O[C@@]1(C)CCCC(C)C
InChIInChI=1S/C23H32O8S/c1-16(2)10-9-13-22(3)18(14-19(24)29-4)23(21(26)31-22,15-20(25)30-5)32(27,28)17-11-7-6-8-12-17/h6-8,11-12,16,18H,9-10,13-15H2,1-5H3/t18-,22-,23+/m0/s1
InChIKeyWEBNOWWIUJFOQJ-OFAXGOBFSA-N
XLogP3.08
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate with MolForge

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Related Compounds

N-[2-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
CID 113230159
methyl 2-[4-(benzenesulfonyl)morpholin-2-yl]acetate
CID 79771144
methyl 2-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]acetate
CID 86602001
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
1-[(1S,2S)-1-(benzenesulfonyl)-2-methylcyclopropyl]-2-methylpropan-1-one
CID 102122715
azane;6-methylheptyl benzenesulfonate
CID 166707110
methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate
CID 134094247
2-hydroxy-2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetic acid
CID 158639361
N-(benzenesulfonyl)-4-methylpentanamide
CID 47108729
methyl 1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 122208591
methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 11088469
(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate (CID 10367358) is methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate is COC(=O)C[C@@H]1[C@@](CC(=O)OC)(S(=O)(=O)c2ccccc2)C(=O)O[C@@]1(C)CCCC(C)C.
What is the InChIKey of methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate?
The InChIKey is WEBNOWWIUJFOQJ-OFAXGOBFSA-N. The full InChI is InChI=1S/C23H32O8S/c1-16(2)10-9-13-22(3)18(14-19(24)29-4)23(21(26)31-22,15-20(25)30-5)32(27,28)17-11-7-6-8-12-17/h6-8,11-12,16,18H,9-10,13-15H2,1-5H3/t18-,22-,23+/m0/s1.
What are the key properties of methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate?
methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate has a molecular weight of 468.57 g/mol, XLogP of 3.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate is sourced from PubChem (CID 10367358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).