[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate

C29H28O7S — CID 118108788

IUPAC[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2SC(O)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H28O7S/c1-17-4-10-20(11-5-17)26(30)34-16-23-24(35-27(31)21-12-6-18(2)7-13-21)25(29(33)37-23)36-28(32)22-14-8-19(3)9-15-22/h4-15,23-25,29,33H,16H2,1-3H3/t23-,24-,25+,29?/m1/s1
InChIKeyMFICVCCCXLVGLD-UKFIQMERSA-N
MW520.60 g/mol
LogP4.65
Rot. Bonds7

About [(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate (PubChem CID 118108788) has the molecular formula C29H28O7S and a molecular weight of 520.60 g/mol. Its IUPAC name is [(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
PubChem CID118108788
Molecular FormulaC29H28O7S
Molecular Weight520.60 g/mol
Exact Mass520.16
IUPAC Name[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2SC(O)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H28O7S/c1-17-4-10-20(11-5-17)26(30)34-16-23-24(35-27(31)21-12-6-18(2)7-13-21)25(29(33)37-23)36-28(32)22-14-8-19(3)9-15-22/h4-15,23-25,29,33H,16H2,1-3H3/t23-,24-,25+,29?/m1/s1
InChIKeyMFICVCCCXLVGLD-UKFIQMERSA-N
XLogP4.65
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
CID 144905734
[(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 118337865
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 118337718
[(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate
CID 144905496
[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337918
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate
CID 140763234
[(2S,3S,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337889
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate (CID 118108788) is [(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2SC(O)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is MFICVCCCXLVGLD-UKFIQMERSA-N. The full InChI is InChI=1S/C29H28O7S/c1-17-4-10-20(11-5-17)26(30)34-16-23-24(35-27(31)21-12-6-18(2)7-13-21)25(29(33)37-23)36-28(32)22-14-8-19(3)9-15-22/h4-15,23-25,29,33H,16H2,1-3H3/t23-,24-,25+,29?/m1/s1.
What are the key properties of [(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 520.60 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 118108788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).