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

C24H24ClNO7 — CID 140509300

IUPAC(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(Oc4cccnc4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H24ClNO7/c25-19-8-5-16(24(31)23(30)22(29)21(28)20(13-27)33-24)11-15(19)10-14-3-6-17(7-4-14)32-18-2-1-9-26-12-18/h1-9,11-12,20-23,27-31H,10,13H2/t20-,21-,22+,23-,24-/m1/s1
InChIKeyLOXLPRRPUQCGLI-GNADVCDUSA-N
MW473.91 g/mol
LogP1.74
Rot. Bonds6

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

(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 140509300) has the molecular formula C24H24ClNO7 and a molecular weight of 473.91 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID140509300
Molecular FormulaC24H24ClNO7
Molecular Weight473.91 g/mol
Exact Mass473.12
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(Oc4cccnc4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H24ClNO7/c25-19-8-5-16(24(31)23(30)22(29)21(28)20(13-27)33-24)11-15(19)10-14-3-6-17(7-4-14)32-18-2-1-9-26-12-18/h1-9,11-12,20-23,27-31H,10,13H2/t20-,21-,22+,23-,24-/m1/s1
InChIKeyLOXLPRRPUQCGLI-GNADVCDUSA-N
XLogP1.74
TPSA132.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 140509300) is (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)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-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is OC[C@H]1O[C@](O)(c2ccc(Cl)c(Cc3ccc(Oc4cccnc4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is LOXLPRRPUQCGLI-GNADVCDUSA-N. The full InChI is InChI=1S/C24H24ClNO7/c25-19-8-5-16(24(31)23(30)22(29)21(28)20(13-27)33-24)11-15(19)10-14-3-6-17(7-4-14)32-18-2-1-9-26-12-18/h1-9,11-12,20-23,27-31H,10,13H2/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 473.91 g/mol, XLogP of 1.74, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyridin-3-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 140509300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).