2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

C16H14O7 — CID 67149819

IUPAC2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2OC(Cc2ccc(O)c(O)c2)C1O
InChIInChI=1S/C16H14O7/c17-8-5-11(20)14-12(6-8)23-13(15(21)16(14)22)4-7-1-2-9(18)10(19)3-7/h1-3,5-6,13,15,17-21H,4H2
InChIKeyBJJAXTIWTVZGAW-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.06
Rot. Bonds2

About 2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (PubChem CID 67149819) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
PubChem CID67149819
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2OC(Cc2ccc(O)c(O)c2)C1O
InChIInChI=1S/C16H14O7/c17-8-5-11(20)14-12(6-8)23-13(15(21)16(14)22)4-7-1-2-9(18)10(19)3-7/h1-3,5-6,13,15,17-21H,4H2
InChIKeyBJJAXTIWTVZGAW-UHFFFAOYSA-N
XLogP1.06
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 14159176
2-[3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 122204658
2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 71307292
2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 163067541
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,3-dihydrochromen-4-one
CID 162856250
(2S,3R)-2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162900254
(2R,3S)-2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 11369709
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate
CID 25200369
(2R,3R)-2-(3,4-dihydroxyphenyl)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-3H-chromen-2-yl]-3,5,7-trihydroxy-3H-chromen-4-one
CID 175835485
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)-2,3-dihydrochromen-4-one
CID 163058861
(2S,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162915885
(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 101034223

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (CID 67149819) is 2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O)cc2OC(Cc2ccc(O)c(O)c2)C1O.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is BJJAXTIWTVZGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7/c17-8-5-11(20)14-12(6-8)23-13(15(21)16(14)22)4-7-1-2-9(18)10(19)3-7/h1-3,5-6,13,15,17-21H,4H2.
What are the key properties of 2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 318.28 g/mol, XLogP of 1.06, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 67149819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).