3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one

C15H14O6 — CID 71440148

IUPAC3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=CC1C=CC(O)=C(O)C1)c1ccc(O)c(O)c1O
InChIInChI=1S/C15H14O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-6,8,17-21H,7H2
InChIKeyIFEJGLJCZWYXKT-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.45
Rot. Bonds3

About 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one

3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one (PubChem CID 71440148) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
PubChem CID71440148
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
SMILESO=C(C=CC1C=CC(O)=C(O)C1)c1ccc(O)c(O)c1O
InChIInChI=1S/C15H14O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-6,8,17-21H,7H2
InChIKeyIFEJGLJCZWYXKT-UHFFFAOYSA-N
XLogP2.45
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.45
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one (CID 71440148) is 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one is O=C(C=CC1C=CC(O)=C(O)C1)c1ccc(O)c(O)c1O.
What is the InChIKey of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The InChIKey is IFEJGLJCZWYXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-6,8,17-21H,7H2.
What are the key properties of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one has a molecular weight of 290.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71440148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).