(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C20H21ClF2O7 — CID 86637430

IUPAC(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCOc1c(F)cc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F
InChIInChI=1S/C20H21ClF2O7/c1-29-18-13(22)5-9(6-14(18)23)4-10-7-11(2-3-12(10)21)20(28)19(27)17(26)16(25)15(8-24)30-20/h2-3,5-7,15-17,19,24-28H,4,8H2,1H3/t15-,16-,17+,19-,20-/m1/s1
InChIKeyVWINVRYCRDVMHI-HPUSYDDDSA-N
MW446.83 g/mol
LogP0.84
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 86637430) has the molecular formula C20H21ClF2O7 and a molecular weight of 446.83 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID86637430
Molecular FormulaC20H21ClF2O7
Molecular Weight446.83 g/mol
Exact Mass446.09
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCOc1c(F)cc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F
InChIInChI=1S/C20H21ClF2O7/c1-29-18-13(22)5-9(6-14(18)23)4-10-7-11(2-3-12(10)21)20(28)19(27)17(26)16(25)15(8-24)30-20/h2-3,5-7,15-17,19,24-28H,4,8H2,1H3/t15-,16-,17+,19-,20-/m1/s1
InChIKeyVWINVRYCRDVMHI-HPUSYDDDSA-N
XLogP0.84
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.83
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 86637430) is (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is COc1c(F)cc(Cc2cc([C@@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1F.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is VWINVRYCRDVMHI-HPUSYDDDSA-N. The full InChI is InChI=1S/C20H21ClF2O7/c1-29-18-13(22)5-9(6-14(18)23)4-10-7-11(2-3-12(10)21)20(28)19(27)17(26)16(25)15(8-24)30-20/h2-3,5-7,15-17,19,24-28H,4,8H2,1H3/t15-,16-,17+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 446.83 g/mol, XLogP of 0.84, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 86637430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).