(2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol

C19H27ClO11 — CID 141306480

IUPAC(2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@](O)(Cc3ccc(Cl)cc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H27ClO11/c20-9-3-1-8(2-4-9)5-19(28)17(27)15(26)16(11(7-22)31-19)30-18-14(25)13(24)12(23)10(6-21)29-18/h1-4,10-18,21-28H,5-7H2/t10-,11-,12+,13+,14-,15+,16-,17-,18+,19-/m1/s1
InChIKeyMIZSXXFBFSFWHA-MLYNWVHISA-N
MW466.87 g/mol
LogP-3.13
Rot. Bonds6

About (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol

(2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol (PubChem CID 141306480) has the molecular formula C19H27ClO11 and a molecular weight of 466.87 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
PubChem CID141306480
Molecular FormulaC19H27ClO11
Molecular Weight466.87 g/mol
Exact Mass466.12
IUPAC Name(2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@](O)(Cc3ccc(Cl)cc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H27ClO11/c20-9-3-1-8(2-4-9)5-19(28)17(27)15(26)16(11(7-22)31-19)30-18-14(25)13(24)12(23)10(6-21)29-18/h1-4,10-18,21-28H,5-7H2/t10-,11-,12+,13+,14-,15+,16-,17-,18+,19-/m1/s1
InChIKeyMIZSXXFBFSFWHA-MLYNWVHISA-N
XLogP-3.13
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.87
LogP ≤ 5-3.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol with MolForge

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Related Compounds

(3R,4R,5S,6R)-2-(2-deuterioethyl)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
CID 140972106
(2S,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 99721432
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905361
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102486295
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173797
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70152733
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 2734157
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-amino-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139995370
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91853111
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol?
The IUPAC name of (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol (CID 141306480) is (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol is OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@](O)(Cc3ccc(Cl)cc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol?
The InChIKey is MIZSXXFBFSFWHA-MLYNWVHISA-N. The full InChI is InChI=1S/C19H27ClO11/c20-9-3-1-8(2-4-9)5-19(28)17(27)15(26)16(11(7-22)31-19)30-18-14(25)13(24)12(23)10(6-21)29-18/h1-4,10-18,21-28H,5-7H2/t10-,11-,12+,13+,14-,15+,16-,17-,18+,19-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol?
(2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol has a molecular weight of 466.87 g/mol, XLogP of -3.13, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol is sourced from PubChem (CID 141306480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).