(2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol

C23H27ClF2O7 — CID 50939021

IUPAC(2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol
SMILESCC(O)[C@H]1O[C@@H](Oc2cc(CO)cc(Cl)c2Cc2ccc(CC(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H27ClF2O7/c1-11(28)22-20(30)19(29)21(31)23(33-22)32-17-8-14(10-27)7-16(24)15(17)6-12-2-4-13(5-3-12)9-18(25)26/h2-5,7-8,11,18-23,27-31H,6,9-10H2,1H3/t11?,19-,20-,21+,22+,23+/m0/s1
InChIKeyYUKPUNJBPSCZNN-ONUFEXPVSA-N
MW488.91 g/mol
LogP1.80
Rot. Bonds8

About (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol (PubChem CID 50939021) has the molecular formula C23H27ClF2O7 and a molecular weight of 488.91 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol
PubChem CID50939021
Molecular FormulaC23H27ClF2O7
Molecular Weight488.91 g/mol
Exact Mass488.14
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol
SMILESCC(O)[C@H]1O[C@@H](Oc2cc(CO)cc(Cl)c2Cc2ccc(CC(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H27ClF2O7/c1-11(28)22-20(30)19(29)21(31)23(33-22)32-17-8-14(10-27)7-16(24)15(17)6-12-2-4-13(5-3-12)9-18(25)26/h2-5,7-8,11,18-23,27-31H,6,9-10H2,1H3/t11?,19-,20-,21+,22+,23+/m0/s1
InChIKeyYUKPUNJBPSCZNN-ONUFEXPVSA-N
XLogP1.80
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol (CID 50939021) is (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol is CC(O)[C@H]1O[C@@H](Oc2cc(CO)cc(Cl)c2Cc2ccc(CC(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol?
The InChIKey is YUKPUNJBPSCZNN-ONUFEXPVSA-N. The full InChI is InChI=1S/C23H27ClF2O7/c1-11(28)22-20(30)19(29)21(31)23(33-22)32-17-8-14(10-27)7-16(24)15(17)6-12-2-4-13(5-3-12)9-18(25)26/h2-5,7-8,11,18-23,27-31H,6,9-10H2,1H3/t11?,19-,20-,21+,22+,23+/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol has a molecular weight of 488.91 g/mol, XLogP of 1.80, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3-chloro-2-[[4-(2,2-difluoroethyl)phenyl]methyl]-5-(hydroxymethyl)phenoxy]-6-(1-hydroxyethyl)oxane-3,4,5-triol is sourced from PubChem (CID 50939021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).