(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol

C21H24F2O7 — CID 146249892

IUPAC(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)c(O)cc2OC)cc1
InChIInChI=1S/C21H24F2O7/c1-28-13-5-3-11(4-6-13)7-12-8-14(15(25)9-16(12)29-2)19-18(26)20(27)21(22,23)17(10-24)30-19/h3-6,8-9,17-20,24-27H,7,10H2,1-2H3/t17-,18+,19+,20-/m1/s1
InChIKeyHRRSCSJPFLDHQM-FUMNGEBKSA-N
MW426.41 g/mol
LogP1.79
Rot. Bonds6

About (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 146249892) has the molecular formula C21H24F2O7 and a molecular weight of 426.41 g/mol. Its IUPAC name is (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID146249892
Molecular FormulaC21H24F2O7
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Name(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)c(O)cc2OC)cc1
InChIInChI=1S/C21H24F2O7/c1-28-13-5-3-11(4-6-13)7-12-8-14(15(25)9-16(12)29-2)19-18(26)20(27)21(22,23)17(10-24)30-19/h3-6,8-9,17-20,24-27H,7,10H2,1-2H3/t17-,18+,19+,20-/m1/s1
InChIKeyHRRSCSJPFLDHQM-FUMNGEBKSA-N
XLogP1.79
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol 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 (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 146249892) is (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is COc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)c(O)cc2OC)cc1.
What is the InChIKey of (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is HRRSCSJPFLDHQM-FUMNGEBKSA-N. The full InChI is InChI=1S/C21H24F2O7/c1-28-13-5-3-11(4-6-13)7-12-8-14(15(25)9-16(12)29-2)19-18(26)20(27)21(22,23)17(10-24)30-19/h3-6,8-9,17-20,24-27H,7,10H2,1-2H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 426.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-5,5-difluoro-2-[2-hydroxy-4-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 146249892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).