[(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate

C24H26O9S — CID 134934875

IUPAC[(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@]1(C)O[C@@]1([C@@H](OC(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26O9S/c1-16(25)30-15-21(31-17(2)26)23(4)24(33-23,34(28,29)20-13-9-6-10-14-20)22(32-18(3)27)19-11-7-5-8-12-19/h5-14,21-22H,15H2,1-4H3/t21-,22-,23-,24-/m0/s1
InChIKeyZEYVOHLYXUVLPK-ZJZGAYNASA-N
MW490.53 g/mol
LogP2.74
Rot. Bonds9

About [(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate

[(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate (PubChem CID 134934875) has the molecular formula C24H26O9S and a molecular weight of 490.53 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate
PubChem CID134934875
Molecular FormulaC24H26O9S
Molecular Weight490.53 g/mol
Exact Mass490.13
IUPAC Name[(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@]1(C)O[C@@]1([C@@H](OC(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H26O9S/c1-16(25)30-15-21(31-17(2)26)23(4)24(33-23,34(28,29)20-13-9-6-10-14-20)22(32-18(3)27)19-11-7-5-8-12-19/h5-14,21-22H,15H2,1-4H3/t21-,22-,23-,24-/m0/s1
InChIKeyZEYVOHLYXUVLPK-ZJZGAYNASA-N
XLogP2.74
TPSA125.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(Benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265384
2-(Benzenesulfonyl)-2-ethyl-3-phenyloxirane
CID 14272471
[2-(Benzenesulfonyl)-1,4-diphenylbutyl] acetate
CID 10431594
[2-(Benzenesulfonyl)-1-phenylprop-2-enyl] acetate
CID 10829195
(2R,3R)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane
CID 10969181
2-(4-Methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxirane
CID 11130945
(2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-4-(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-3,5-diyl diacetate
CID 11294737
[(2R,3R)-3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 11733350
[(1R,2S)-2-(benzenesulfonyl)-1,2-diphenylethyl] acetate
CID 13265386
(2R,3R)-2-(benzenesulfonyl)-3-(phenylmethoxymethyl)oxirane
CID 14385182
(2R,3R)-2-(benzenesulfonyl)-2-deuterio-3-(phenylmethoxymethyl)oxirane
CID 14385184
(2R,3R)-2-(benzenesulfonyl)-2-methyl-3-(phenylmethoxymethyl)oxirane
CID 14385190

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate (CID 134934875) is [(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@]1(C)O[C@@]1([C@@H](OC(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate?
The InChIKey is ZEYVOHLYXUVLPK-ZJZGAYNASA-N. The full InChI is InChI=1S/C24H26O9S/c1-16(25)30-15-21(31-17(2)26)23(4)24(33-23,34(28,29)20-13-9-6-10-14-20)22(32-18(3)27)19-11-7-5-8-12-19/h5-14,21-22H,15H2,1-4H3/t21-,22-,23-,24-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate?
[(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate has a molecular weight of 490.53 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-2-[(2S,3S)-3-[(S)-acetyloxy(phenyl)methyl]-3-(benzenesulfonyl)-2-methyloxiran-2-yl]ethyl] acetate is sourced from PubChem (CID 134934875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).