[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate

C31H26O4S — CID 144905484

IUPAC[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
SMILESO=C(OC[C@H]1CC(OC(=O)c2ccc(-c3ccccc3)cc2)CS1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26O4S/c32-30(26-15-11-24(12-16-26)22-7-3-1-4-8-22)34-20-29-19-28(21-36-29)35-31(33)27-17-13-25(14-18-27)23-9-5-2-6-10-23/h1-18,28-29H,19-21H2/t28?,29-/m1/s1
InChIKeyBZYUBVSLHZUQJP-YPJJGMIRSA-N
MW494.61 g/mol
LogP6.91
Rot. Bonds7

About [(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate

[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate (PubChem CID 144905484) has the molecular formula C31H26O4S and a molecular weight of 494.61 g/mol. Its IUPAC name is [(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate.

Molecular Properties

Compound Name[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
PubChem CID144905484
Molecular FormulaC31H26O4S
Molecular Weight494.61 g/mol
Exact Mass494.16
IUPAC Name[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
SMILESO=C(OC[C@H]1CC(OC(=O)c2ccc(-c3ccccc3)cc2)CS1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26O4S/c32-30(26-15-11-24(12-16-26)22-7-3-1-4-8-22)34-20-29-19-28(21-36-29)35-31(33)27-17-13-25(14-18-27)23-9-5-2-6-10-23/h1-18,28-29H,19-21H2/t28?,29-/m1/s1
InChIKeyBZYUBVSLHZUQJP-YPJJGMIRSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4S)-4-phenylmethoxythiolan-2-yl]methyl benzoate
CID 144905520
[(2R)-3-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905437
[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 118337718
(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid
CID 144573268
[(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate
CID 118338063
2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate
CID 22237216
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 163270771
(5-benzylpiperidin-3-yl) 4-phenylbenzoate
CID 69221958
[(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,5R)-5-acetyloxy-3-fluorooxolan-2-yl]methyl 4-phenylbenzoate
CID 101236200
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate?
The IUPAC name of [(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate (CID 144905484) is [(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate.
What is the SMILES notation for [(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate?
The canonical SMILES for [(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate is O=C(OC[C@H]1CC(OC(=O)c2ccc(-c3ccccc3)cc2)CS1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate?
The InChIKey is BZYUBVSLHZUQJP-YPJJGMIRSA-N. The full InChI is InChI=1S/C31H26O4S/c32-30(26-15-11-24(12-16-26)22-7-3-1-4-8-22)34-20-29-19-28(21-36-29)35-31(33)27-17-13-25(14-18-27)23-9-5-2-6-10-23/h1-18,28-29H,19-21H2/t28?,29-/m1/s1.
What are the key properties of [(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate?
[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate has a molecular weight of 494.61 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate is sourced from PubChem (CID 144905484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).