[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate

C29H26O9S — CID 118337901

IUPAC[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
SMILESCC(=O)OC1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)OCc1ccccc1
InChIInChI=1S/C29H26O9S/c1-19(30)36-28-25(38-29(33)35-17-20-11-5-2-6-12-20)24(37-27(32)22-15-9-4-10-16-22)23(39-28)18-34-26(31)21-13-7-3-8-14-21/h2-16,23-25,28H,17-18H2,1H3/t23-,24-,25+,28?/m1/s1
InChIKeyGBBBUDZMAPPXFY-PRPIVXBESA-N
MW550.59 g/mol
LogP4.80
Rot. Bonds9

About [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate

[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate (PubChem CID 118337901) has the molecular formula C29H26O9S and a molecular weight of 550.59 g/mol. Its IUPAC name is [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
PubChem CID118337901
Molecular FormulaC29H26O9S
Molecular Weight550.59 g/mol
Exact Mass550.13
IUPAC Name[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
SMILESCC(=O)OC1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)OCc1ccccc1
InChIInChI=1S/C29H26O9S/c1-19(30)36-28-25(38-29(33)35-17-20-11-5-2-6-12-20)24(37-27(32)22-15-9-4-10-16-22)23(39-28)18-34-26(31)21-13-7-3-8-14-21/h2-16,23-25,28H,17-18H2,1H3/t23-,24-,25+,28?/m1/s1
InChIKeyGBBBUDZMAPPXFY-PRPIVXBESA-N
XLogP4.80
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
CID 144905734
[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 118337718
[(3S,4S,5R)-2-benzoyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] benzoate
CID 118336468
[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-chlorobenzoyl)oxy]thiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3R,4R)-5-acetyloxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate;[(2S,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 159050052
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxythian-2-yl]methyl benzoate
CID 101173556
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 144905604
[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 155417516
benzyl acetate;benzyl benzoate
CID 158805672
[(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate
CID 10835542

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate (CID 118337901) is [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate is CC(=O)OC1S[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate?
The InChIKey is GBBBUDZMAPPXFY-PRPIVXBESA-N. The full InChI is InChI=1S/C29H26O9S/c1-19(30)36-28-25(38-29(33)35-17-20-11-5-2-6-12-20)24(37-27(32)22-15-9-4-10-16-22)23(39-28)18-34-26(31)21-13-7-3-8-14-21/h2-16,23-25,28H,17-18H2,1H3/t23-,24-,25+,28?/m1/s1.
What are the key properties of [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate?
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate has a molecular weight of 550.59 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 118337901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).