(3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol

C15H14O6 — CID 118886882

IUPAC(3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol
SMILES[2H]C1c2c(O)cc(O)cc2OC([2H])(c2ccc(O)c(O)c2)[C@@H]1O
InChIInChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15?/m1/s1/i6D,15D/t6?,13-,15?
InChIKeyPFTAWBLQPZVEMU-KIGRTNNOSA-N
MW292.28 g/mol
LogP1.55
Rot. Bonds1

About (3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol

(3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol (PubChem CID 118886882) has the molecular formula C15H14O6 and a molecular weight of 292.28 g/mol. Its IUPAC name is (3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol.

Molecular Properties

Compound Name(3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol
PubChem CID118886882
Molecular FormulaC15H14O6
Molecular Weight292.28 g/mol
Exact Mass292.09
IUPAC Name(3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol
SMILES[2H]C1c2c(O)cc(O)cc2OC([2H])(c2ccc(O)c(O)c2)[C@@H]1O
InChIInChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15?/m1/s1/i6D,15D/t6?,13-,15?
InChIKeyPFTAWBLQPZVEMU-KIGRTNNOSA-N
XLogP1.55
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-3-one
CID 70318924
(3R)-2-(3,4-dihydroxyphenyl)-3-methyl-2,4-dihydrochromene-3,5,7-triol
CID 71260763
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055
2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175607583
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
(6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
CID 162862077
(2S,3S)-2-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 126500545
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
CID 86271533
4-carboxy-2,6-dihydroxyphenolate;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 54725816

Frequently Asked Questions

What is the IUPAC name of (3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol?
The IUPAC name of (3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol (CID 118886882) is (3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol.
What is the SMILES notation for (3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol?
The canonical SMILES for (3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol is [2H]C1c2c(O)cc(O)cc2OC([2H])(c2ccc(O)c(O)c2)[C@@H]1O.
What is the InChIKey of (3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol?
The InChIKey is PFTAWBLQPZVEMU-KIGRTNNOSA-N. The full InChI is InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15?/m1/s1/i6D,15D/t6?,13-,15?.
What are the key properties of (3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol?
(3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol has a molecular weight of 292.28 g/mol, XLogP of 1.55, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,4-dideuterio-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-3,5,7-triol is sourced from PubChem (CID 118886882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).