[2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate

C20H26O9S — CID 101378203

IUPAC[2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)[C@@H]1O[C@H](CS(=O)(=O)Cc2ccccc2)C[C@H]1OC(C)=O
InChIInChI=1S/C20H26O9S/c1-13(21)26-10-19(28-15(3)23)20-18(27-14(2)22)9-17(29-20)12-30(24,25)11-16-7-5-4-6-8-16/h4-8,17-20H,9-12H2,1-3H3/t17-,18+,19?,20+/m0/s1
InChIKeyLFSPBKBKXCQYBE-JWQSRSOLSA-N
MW442.49 g/mol
LogP1.19
Rot. Bonds9

About [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate

[2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate (PubChem CID 101378203) has the molecular formula C20H26O9S and a molecular weight of 442.49 g/mol. Its IUPAC name is [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate
PubChem CID101378203
Molecular FormulaC20H26O9S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Name[2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)[C@@H]1O[C@H](CS(=O)(=O)Cc2ccccc2)C[C@H]1OC(C)=O
InChIInChI=1S/C20H26O9S/c1-13(21)26-10-19(28-15(3)23)20-18(27-14(2)22)9-17(29-20)12-30(24,25)11-16-7-5-4-6-8-16/h4-8,17-20H,9-12H2,1-3H3/t17-,18+,19?,20+/m0/s1
InChIKeyLFSPBKBKXCQYBE-JWQSRSOLSA-N
XLogP1.19
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate 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

[(2R)-2-acetyloxy-2-[(2S,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 101177501
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378190
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378192
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5R)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]ethyl] acetate
CID 10741767
[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 39355399
methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate
CID 71121697
[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate
CID 23250979
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate (CID 101378203) is [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate is CC(=O)OCC(OC(C)=O)[C@@H]1O[C@H](CS(=O)(=O)Cc2ccccc2)C[C@H]1OC(C)=O.
What is the InChIKey of [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate?
The InChIKey is LFSPBKBKXCQYBE-JWQSRSOLSA-N. The full InChI is InChI=1S/C20H26O9S/c1-13(21)26-10-19(28-15(3)23)20-18(27-14(2)22)9-17(29-20)12-30(24,25)11-16-7-5-4-6-8-16/h4-8,17-20H,9-12H2,1-3H3/t17-,18+,19?,20+/m0/s1.
What are the key properties of [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate?
[2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate has a molecular weight of 442.49 g/mol, XLogP of 1.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-[(2R,3R,5S)-3-acetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 101378203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).