(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H29ClO7 — CID 70887957

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4(O)CCOCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29ClO7/c25-18-6-3-15(23-22(29)21(28)20(27)19(13-26)32-23)12-16(18)11-14-1-4-17(5-2-14)24(30)7-9-31-10-8-24/h1-6,12,19-23,26-30H,7-11,13H2/t19-,20-,21+,22-,23+/m1/s1
InChIKeySTFWRHZUABPQJP-ZQGJOIPISA-N
MW464.94 g/mol
LogP1.44
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70887957) has the molecular formula C24H29ClO7 and a molecular weight of 464.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70887957
Molecular FormulaC24H29ClO7
Molecular Weight464.94 g/mol
Exact Mass464.16
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4(O)CCOCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29ClO7/c25-18-6-3-15(23-22(29)21(28)20(27)19(13-26)32-23)12-16(18)11-14-1-4-17(5-2-14)24(30)7-9-31-10-8-24/h1-6,12,19-23,26-30H,7-11,13H2/t19-,20-,21+,22-,23+/m1/s1
InChIKeySTFWRHZUABPQJP-ZQGJOIPISA-N
XLogP1.44
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143726260
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450
2-[[4-(1-hydroxycyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862894
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-dioxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86566414
(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-benzodioxole-2,3'-oxolane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71539866
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-dihydroindene-2,3'-oxetane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71539817
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxolan-3-yl)oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419850
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70887957) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4(O)CCOCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is STFWRHZUABPQJP-ZQGJOIPISA-N. The full InChI is InChI=1S/C24H29ClO7/c25-18-6-3-15(23-22(29)21(28)20(27)19(13-26)32-23)12-16(18)11-14-1-4-17(5-2-14)24(30)7-9-31-10-8-24/h1-6,12,19-23,26-30H,7-11,13H2/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 464.94 g/mol, XLogP of 1.44, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70887957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).