(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate

C27H24O8S — CID 144905734

IUPAC(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
SMILESO=C(OCc1ccccc1)OC1C(O)SC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O8S/c28-24(19-12-6-2-7-13-19)32-17-21-22(34-25(29)20-14-8-3-9-15-20)23(26(30)36-21)35-27(31)33-16-18-10-4-1-5-11-18/h1-15,21-23,26,30H,16-17H2
InChIKeyBYQHYMHPSXCRRD-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.22
Rot. Bonds8

About (3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate

(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate (PubChem CID 144905734) has the molecular formula C27H24O8S and a molecular weight of 508.55 g/mol. Its IUPAC name is (3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
PubChem CID144905734
Molecular FormulaC27H24O8S
Molecular Weight508.55 g/mol
Exact Mass508.12
IUPAC Name(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
SMILESO=C(OCc1ccccc1)OC1C(O)SC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O8S/c28-24(19-12-6-2-7-13-19)32-17-21-22(34-25(29)20-14-8-3-9-15-20)23(26(30)36-21)35-27(31)33-16-18-10-4-1-5-11-18/h1-15,21-23,26,30H,16-17H2
InChIKeyBYQHYMHPSXCRRD-UHFFFAOYSA-N
XLogP4.22
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 118337901
[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337918
[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 144905604
[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
CID 118108788
[(3S,4S,5R)-2-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-3-yl] 4-phenylbenzoate
CID 118336342
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
[(2S,3S,4S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3S,4S)-3,4-dibenzoyloxy-5-hydroxythiolan-2-yl]methyl benzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 159754149
[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 118337718
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
benzyl benzoate
CID 2345
benzyl [(2R,3S,4S)-5-bromo-2-(carboxyoxymethyl)-4-fluorothiolan-3-yl] carbonate
CID 118108762
[(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate
CID 134233256

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate?
The IUPAC name of (3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate (CID 144905734) is (3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate.
What is the SMILES notation for (3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate?
The canonical SMILES for (3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate is O=C(OCc1ccccc1)OC1C(O)SC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate?
The InChIKey is BYQHYMHPSXCRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O8S/c28-24(19-12-6-2-7-13-19)32-17-21-22(34-25(29)20-14-8-3-9-15-20)23(26(30)36-21)35-27(31)33-16-18-10-4-1-5-11-18/h1-15,21-23,26,30H,16-17H2.
What are the key properties of (3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate?
(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate has a molecular weight of 508.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate is sourced from PubChem (CID 144905734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).