4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol

C34H36F2O10 — CID 54120288

IUPAC4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol
SMILESOc1ccc(COC[C@@H](OCc2ccc(F)cc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(O)c(O)c2)OCc2ccc(F)cc2)cc1O
InChIInChI=1S/C34H36F2O10/c35-25-7-1-21(2-8-25)17-45-31(19-43-15-23-5-11-27(37)29(39)13-23)33(41)34(42)32(46-18-22-3-9-26(36)10-4-22)20-44-16-24-6-12-28(38)30(40)14-24/h1-14,31-34,37-42H,15-20H2/t31-,32-,33-,34-/m1/s1
InChIKeyNNFCOSXHHJTVOQ-YFRBGRBWSA-N
MW642.65 g/mol
LogP4.41
Rot. Bonds17

About 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol

4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol (PubChem CID 54120288) has the molecular formula C34H36F2O10 and a molecular weight of 642.65 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol
PubChem CID54120288
Molecular FormulaC34H36F2O10
Molecular Weight642.65 g/mol
Exact Mass642.23
IUPAC Name4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol
SMILESOc1ccc(COC[C@@H](OCc2ccc(F)cc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(O)c(O)c2)OCc2ccc(F)cc2)cc1O
InChIInChI=1S/C34H36F2O10/c35-25-7-1-21(2-8-25)17-45-31(19-43-15-23-5-11-27(37)29(39)13-23)33(41)34(42)32(46-18-22-3-9-26(36)10-4-22)20-44-16-24-6-12-28(38)30(40)14-24/h1-14,31-34,37-42H,15-20H2/t31-,32-,33-,34-/m1/s1
InChIKeyNNFCOSXHHJTVOQ-YFRBGRBWSA-N
XLogP4.41
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 54.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-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

2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
(2R,3S,4S,5S)-2,5-bis[(3,4-dihydroxyphenyl)methoxy]-7-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxy]heptane-1,3,4-triol
CID 70113788
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol
CID 13182124
4-[(3-fluorophenoxy)methyl]benzene-1,2-diol
CID 117220383
1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 22448356
(2R)-1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 95964424
2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol
CID 70428683
trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol
CID 70248260
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4S,5R)-1,6-diphenoxy-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011292
(2R,3S,4S,5S)-7-(2-fluorophenyl)-6-[(2-fluorophenyl)methoxy]-5-[(4-fluorophenyl)methoxy]-2-[(4-hydroxyphenyl)methoxy]heptane-1,3,4-triol
CID 70095900

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol (CID 54120288) is 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol is Oc1ccc(COC[C@@H](OCc2ccc(F)cc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(O)c(O)c2)OCc2ccc(F)cc2)cc1O.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol?
The InChIKey is NNFCOSXHHJTVOQ-YFRBGRBWSA-N. The full InChI is InChI=1S/C34H36F2O10/c35-25-7-1-21(2-8-25)17-45-31(19-43-15-23-5-11-27(37)29(39)13-23)33(41)34(42)32(46-18-22-3-9-26(36)10-4-22)20-44-16-24-6-12-28(38)30(40)14-24/h1-14,31-34,37-42H,15-20H2/t31-,32-,33-,34-/m1/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol?
4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol has a molecular weight of 642.65 g/mol, XLogP of 4.41, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5R)-6-[(3,4-dihydroxyphenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]-3,4-dihydroxyhexoxy]methyl]benzene-1,2-diol is sourced from PubChem (CID 54120288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).