[(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate

C45H35FO6S — CID 134233263

IUPAC[(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate
SMILESO=C(OCC1S[C@H](COC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@H]1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H35FO6S/c46-41-39(28-50-43(47)36-22-16-33(17-23-36)30-10-4-1-5-11-30)53-40(29-51-44(48)37-24-18-34(19-25-37)31-12-6-2-7-13-31)42(41)52-45(49)38-26-20-35(21-27-38)32-14-8-3-9-15-32/h1-27,39-42H,28-29H2/t39?,40-,41+,42-/m1/s1
InChIKeyFIRSLYAEZXQOLE-OHMWMVFQSA-N
MW722.83 g/mol
LogP9.75
Rot. Bonds11

About [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate

[(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate (PubChem CID 134233263) has the molecular formula C45H35FO6S and a molecular weight of 722.83 g/mol. Its IUPAC name is [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate
PubChem CID134233263
Molecular FormulaC45H35FO6S
Molecular Weight722.83 g/mol
Exact Mass722.21
IUPAC Name[(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate
SMILESO=C(OCC1S[C@H](COC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@H]1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H35FO6S/c46-41-39(28-50-43(47)36-22-16-33(17-23-36)30-10-4-1-5-11-30)53-40(29-51-44(48)37-24-18-34(19-25-37)31-12-6-2-7-13-31)42(41)52-45(49)38-26-20-35(21-27-38)32-14-8-3-9-15-32/h1-27,39-42H,28-29H2/t39?,40-,41+,42-/m1/s1
InChIKeyFIRSLYAEZXQOLE-OHMWMVFQSA-N
XLogP9.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.83
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate?
The IUPAC name of [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate (CID 134233263) is [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate.
What is the SMILES notation for [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate?
The canonical SMILES for [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate is O=C(OCC1S[C@H](COC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@H]1F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate?
The InChIKey is FIRSLYAEZXQOLE-OHMWMVFQSA-N. The full InChI is InChI=1S/C45H35FO6S/c46-41-39(28-50-43(47)36-22-16-33(17-23-36)30-10-4-1-5-11-30)53-40(29-51-44(48)37-24-18-34(19-25-37)31-12-6-2-7-13-31)42(41)52-45(49)38-26-20-35(21-27-38)32-14-8-3-9-15-32/h1-27,39-42H,28-29H2/t39?,40-,41+,42-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate?
[(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate has a molecular weight of 722.83 g/mol, XLogP of 9.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-fluoro-3-(4-phenylbenzoyl)oxy-5-[(4-phenylbenzoyl)oxymethyl]thiolan-2-yl]methyl 4-phenylbenzoate is sourced from PubChem (CID 134233263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).