(S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol

C31H28F2O4 — CID 10323785

IUPAC(S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
SMILESCC1(C)O[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)[C@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)O1
InChIInChI=1S/C31H28F2O4/c1-29(2)36-27(30(34,21-9-5-3-6-10-21)23-13-17-25(32)18-14-23)28(37-29)31(35,22-11-7-4-8-12-22)24-15-19-26(33)20-16-24/h3-20,27-28,34-35H,1-2H3/t27-,28-,30+,31+/m1/s1
InChIKeyLSQJWEDGKCVMMM-NTXZQFRFSA-N
MW502.56 g/mol
LogP5.66
Rot. Bonds6

About (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol

(S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol (PubChem CID 10323785) has the molecular formula C31H28F2O4 and a molecular weight of 502.56 g/mol. Its IUPAC name is (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
PubChem CID10323785
Molecular FormulaC31H28F2O4
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Name(S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
SMILESCC1(C)O[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)[C@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)O1
InChIInChI=1S/C31H28F2O4/c1-29(2)36-27(30(34,21-9-5-3-6-10-21)23-13-17-25(32)18-14-23)28(37-29)31(35,22-11-7-4-8-12-22)24-15-19-26(33)20-16-24/h3-20,27-28,34-35H,1-2H3/t27-,28-,30+,31+/m1/s1
InChIKeyLSQJWEDGKCVMMM-NTXZQFRFSA-N
XLogP5.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol 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 (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol?
The IUPAC name of (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol (CID 10323785) is (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol.
What is the SMILES notation for (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol?
The canonical SMILES for (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol is CC1(C)O[C@@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)[C@H]([C@](O)(c2ccccc2)c2ccc(F)cc2)O1.
What is the InChIKey of (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol?
The InChIKey is LSQJWEDGKCVMMM-NTXZQFRFSA-N. The full InChI is InChI=1S/C31H28F2O4/c1-29(2)36-27(30(34,21-9-5-3-6-10-21)23-13-17-25(32)18-14-23)28(37-29)31(35,22-11-7-4-8-12-22)24-15-19-26(33)20-16-24/h3-20,27-28,34-35H,1-2H3/t27-,28-,30+,31+/m1/s1.
What are the key properties of (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol?
(S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol has a molecular weight of 502.56 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol is sourced from PubChem (CID 10323785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).