(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one

C17H16O6 — CID 163064511

IUPAC(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
SMILESCOc1cc2c(c(O)c1C)C(=O)C[C@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C17H16O6/c1-8-13(22-2)7-15-16(17(8)21)12(20)6-14(23-15)9-3-4-10(18)11(19)5-9/h3-5,7,14,18-19,21H,6H2,1-2H3/t14-/m1/s1
InChIKeyDHFNKQLCKYISKC-CQSZACIVSA-N
MW316.31 g/mol
LogP2.83
Rot. Bonds2

About (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one

(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one (PubChem CID 163064511) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
PubChem CID163064511
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
SMILESCOc1cc2c(c(O)c1C)C(=O)C[C@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C17H16O6/c1-8-13(22-2)7-15-16(17(8)21)12(20)6-14(23-15)9-3-4-10(18)11(19)5-9/h3-5,7,14,18-19,21H,6H2,1-2H3/t14-/m1/s1
InChIKeyDHFNKQLCKYISKC-CQSZACIVSA-N
XLogP2.83
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.83
H-Bond Donors ≤ 53
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

(2R)-2-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 102145698
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 56850105
5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-6-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one
CID 163047299
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162829940
2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
CID 53461819
potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773
potassium;(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;hydride
CID 173056573
(2R)-5,6-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163019065
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
(2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 127028704
(2R)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 38351424
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;bis(5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3-dihydrochromen-4-one);bis(5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-2,3-dihydrochromen-4-one)
CID 161273005

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one (CID 163064511) is (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one is COc1cc2c(c(O)c1C)C(=O)C[C@H](c1ccc(O)c(O)c1)O2.
What is the InChIKey of (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one?
The InChIKey is DHFNKQLCKYISKC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16O6/c1-8-13(22-2)7-15-16(17(8)21)12(20)6-14(23-15)9-3-4-10(18)11(19)5-9/h3-5,7,14,18-19,21H,6H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one?
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one has a molecular weight of 316.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163064511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).