(2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C12H15ClO7 — CID 52940043

IUPAC(2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(O)cc(Cl)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15ClO7/c13-6-2-4(15)1-5(8(6)16)12-11(19)10(18)9(17)7(3-14)20-12/h1-2,7,9-12,14-19H,3H2/t7-,9-,10+,11-,12+/m1/s1
InChIKeySCGLZDHCPHCUAO-URYVQPGZSA-N
MW306.70 g/mol
LogP-0.73
Rot. Bonds2

About (2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52940043) has the molecular formula C12H15ClO7 and a molecular weight of 306.70 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID52940043
Molecular FormulaC12H15ClO7
Molecular Weight306.70 g/mol
Exact Mass306.05
IUPAC Name(2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(O)cc(Cl)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15ClO7/c13-6-2-4(15)1-5(8(6)16)12-11(19)10(18)9(17)7(3-14)20-12/h1-2,7,9-12,14-19H,3H2/t7-,9-,10+,11-,12+/m1/s1
InChIKeySCGLZDHCPHCUAO-URYVQPGZSA-N
XLogP-0.73
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.70
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52940043) is (2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(O)cc(Cl)c2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SCGLZDHCPHCUAO-URYVQPGZSA-N. The full InChI is InChI=1S/C12H15ClO7/c13-6-2-4(15)1-5(8(6)16)12-11(19)10(18)9(17)7(3-14)20-12/h1-2,7,9-12,14-19H,3H2/t7-,9-,10+,11-,12+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 306.70 g/mol, XLogP of -0.73, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52940043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).