2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

C16H14O8 — CID 163067541

IUPAC2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)cc2CO)C1O
InChIInChI=1S/C16H14O8/c17-5-6-1-9(19)10(20)4-8(6)16-15(23)14(22)13-11(21)2-7(18)3-12(13)24-16/h1-4,15-21,23H,5H2
InChIKeyHKEIAZVNFMXHFX-UHFFFAOYSA-N
MW334.28 g/mol
LogP0.68
Rot. Bonds2

About 2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (PubChem CID 163067541) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
PubChem CID163067541
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)cc2CO)C1O
InChIInChI=1S/C16H14O8/c17-5-6-1-9(19)10(20)4-8(6)16-15(23)14(22)13-11(21)2-7(18)3-12(13)24-16/h1-4,15-21,23H,5H2
InChIKeyHKEIAZVNFMXHFX-UHFFFAOYSA-N
XLogP0.68
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.28
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (CID 163067541) is 2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)cc2CO)C1O.
What is the InChIKey of 2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is HKEIAZVNFMXHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8/c17-5-6-1-9(19)10(20)4-8(6)16-15(23)14(22)13-11(21)2-7(18)3-12(13)24-16/h1-4,15-21,23H,5H2.
What are the key properties of 2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 334.28 g/mol, XLogP of 0.68, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-2-(hydroxymethyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163067541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).