(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

C22H23ClF2O7 — CID 140608272

IUPAC(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCCOc1ccc(Cc2cc(C34OCC(CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)c(F)c1F
InChIInChI=1S/C22H23ClF2O7/c1-2-30-15-6-3-11(16(24)17(15)25)7-12-8-13(4-5-14(12)23)22-20(29)18(27)19(28)21(9-26,32-22)10-31-22/h3-6,8,18-20,26-29H,2,7,9-10H2,1H3/t18-,19-,20+,21?,22?/m0/s1
InChIKeyCNRYBNTWPLPRIY-JEDRFMAYSA-N
MW472.87 g/mol
LogP1.63
Rot. Bonds6

About (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (PubChem CID 140608272) has the molecular formula C22H23ClF2O7 and a molecular weight of 472.87 g/mol. Its IUPAC name is (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID140608272
Molecular FormulaC22H23ClF2O7
Molecular Weight472.87 g/mol
Exact Mass472.11
IUPAC Name(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILESCCOc1ccc(Cc2cc(C34OCC(CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)c(F)c1F
InChIInChI=1S/C22H23ClF2O7/c1-2-30-15-6-3-11(16(24)17(15)25)7-12-8-13(4-5-14(12)23)22-20(29)18(27)19(28)21(9-26,32-22)10-31-22/h3-6,8,18-20,26-29H,2,7,9-10H2,1H3/t18-,19-,20+,21?,22?/m0/s1
InChIKeyCNRYBNTWPLPRIY-JEDRFMAYSA-N
XLogP1.63
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The IUPAC name of (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (CID 140608272) is (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol.
What is the SMILES notation for (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The canonical SMILES for (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is CCOc1ccc(Cc2cc(C34OCC(CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)c(F)c1F.
What is the InChIKey of (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
The InChIKey is CNRYBNTWPLPRIY-JEDRFMAYSA-N. The full InChI is InChI=1S/C22H23ClF2O7/c1-2-30-15-6-3-11(16(24)17(15)25)7-12-8-13(4-5-14(12)23)22-20(29)18(27)19(28)21(9-26,32-22)10-31-22/h3-6,8,18-20,26-29H,2,7,9-10H2,1H3/t18-,19-,20+,21?,22?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol?
(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol has a molecular weight of 472.87 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol is sourced from PubChem (CID 140608272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).