[(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate

C25H26O7S — CID 144905496

IUPAC[(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate
SMILESC=CCOC(=O)O[C@@H]1CS[C@H](COC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26O7S/c1-4-13-29-25(28)31-20-15-33-21(14-30-23(26)18-9-5-16(2)6-10-18)22(20)32-24(27)19-11-7-17(3)8-12-19/h4-12,20-22H,1,13-15H2,2-3H3/t20-,21-,22-/m1/s1
InChIKeyOINGMXGFJJKMSQ-YPAWHYETSA-N
MW470.54 g/mol
LogP4.51
Rot. Bonds8

About [(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate

[(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate (PubChem CID 144905496) has the molecular formula C25H26O7S and a molecular weight of 470.54 g/mol. Its IUPAC name is [(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate
PubChem CID144905496
Molecular FormulaC25H26O7S
Molecular Weight470.54 g/mol
Exact Mass470.14
IUPAC Name[(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate
SMILESC=CCOC(=O)O[C@@H]1CS[C@H](COC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26O7S/c1-4-13-29-25(28)31-20-15-33-21(14-30-23(26)18-9-5-16(2)6-10-18)22(20)32-24(27)19-11-7-17(3)8-12-19/h4-12,20-22H,1,13-15H2,2-3H3/t20-,21-,22-/m1/s1
InChIKeyOINGMXGFJJKMSQ-YPAWHYETSA-N
XLogP4.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
CID 118108788
[(2S,3R,4R)-3-(4-phenylbenzoyl)oxy-4-(4-phenylcyclohexa-2,4-diene-1-carbonyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 134233259
[(2R,3S,4S)-4-hydroxy-2-(hydroxymethyl)thiolan-3-yl] 4-methylbenzoate
CID 140763234
but-3-enyl 4-methylbenzoate
CID 13040417
[(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
2-oxoethyl 4-methylbenzoate
CID 58288903
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
[(3S)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 147386319
prop-2-enyl 4-(aminomethoxy)benzoate
CID 156663143
[(2R)-3-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905437
[(2R,3S,5S)-5-(6-amino-2-oxo-1,4-dihydro-1,3,5-triazin-3-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
CID 11329159

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate (CID 144905496) is [(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate is C=CCOC(=O)O[C@@H]1CS[C@H](COC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is OINGMXGFJJKMSQ-YPAWHYETSA-N. The full InChI is InChI=1S/C25H26O7S/c1-4-13-29-25(28)31-20-15-33-21(14-30-23(26)18-9-5-16(2)6-10-18)22(20)32-24(27)19-11-7-17(3)8-12-19/h4-12,20-22H,1,13-15H2,2-3H3/t20-,21-,22-/m1/s1.
What are the key properties of [(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate?
[(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 470.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-(4-methylbenzoyl)oxy-4-prop-2-enoxycarbonyloxythiolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 144905496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).