(1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol

C31H31BrO6 — CID 11421845

IUPAC(1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol
SMILESCOc1cc([C@@H](O)[C@@H](CO)c2cc(Br)cc(OC)c2OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H31BrO6/c1-35-28-15-23(13-14-27(28)37-19-21-9-5-3-6-10-21)30(34)26(18-33)25-16-24(32)17-29(36-2)31(25)38-20-22-11-7-4-8-12-22/h3-17,26,30,33-34H,18-20H2,1-2H3/t26-,30+/m0/s1
InChIKeyGYIFPTYLOGLWCE-FREGXXQWSA-N
MW579.49 g/mol
LogP6.43
Rot. Bonds12

About (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol

(1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol (PubChem CID 11421845) has the molecular formula C31H31BrO6 and a molecular weight of 579.49 g/mol. Its IUPAC name is (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol
PubChem CID11421845
Molecular FormulaC31H31BrO6
Molecular Weight579.49 g/mol
Exact Mass578.13
IUPAC Name(1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol
SMILESCOc1cc([C@@H](O)[C@@H](CO)c2cc(Br)cc(OC)c2OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H31BrO6/c1-35-28-15-23(13-14-27(28)37-19-21-9-5-3-6-10-21)30(34)26(18-33)25-16-24(32)17-29(36-2)31(25)38-20-22-11-7-4-8-12-22/h3-17,26,30,33-34H,18-20H2,1-2H3/t26-,30+/m0/s1
InChIKeyGYIFPTYLOGLWCE-FREGXXQWSA-N
XLogP6.43
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.49
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
1-(3-methoxy-4-phenylmethoxyphenyl)prop-2-yn-1-ol
CID 15888378
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
5-bromo-1-methoxy-3-methyl-2-phenylmethoxybenzene
CID 67273337
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol
CID 156555917
5-bromo-1-(chloromethyl)-3-methoxy-2-phenylmethoxybenzene
CID 146277743
1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859110
(1R)-2,2-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171244475
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171234157

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol?
The IUPAC name of (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol (CID 11421845) is (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol.
What is the SMILES notation for (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol?
The canonical SMILES for (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol is COc1cc([C@@H](O)[C@@H](CO)c2cc(Br)cc(OC)c2OCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol?
The InChIKey is GYIFPTYLOGLWCE-FREGXXQWSA-N. The full InChI is InChI=1S/C31H31BrO6/c1-35-28-15-23(13-14-27(28)37-19-21-9-5-3-6-10-21)30(34)26(18-33)25-16-24(32)17-29(36-2)31(25)38-20-22-11-7-4-8-12-22/h3-17,26,30,33-34H,18-20H2,1-2H3/t26-,30+/m0/s1.
What are the key properties of (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol?
(1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol has a molecular weight of 579.49 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(5-bromo-3-methoxy-2-phenylmethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,3-diol is sourced from PubChem (CID 11421845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).