1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione

C19H16O8 — CID 85325543

IUPAC1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1cc(O)c(O)c(O)c1)CC(=O)C=Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H16O8/c20-12(3-1-10-5-14(22)18(26)15(23)6-10)9-13(21)4-2-11-7-16(24)19(27)17(25)8-11/h1-8,22-27H,9H2
InChIKeyGIDVLQQBDXIXMW-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.18
Rot. Bonds6

About 1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione

1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 85325543) has the molecular formula C19H16O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is 1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID85325543
Molecular FormulaC19H16O8
Molecular Weight372.33 g/mol
Exact Mass372.08
IUPAC Name1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1cc(O)c(O)c(O)c1)CC(=O)C=Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H16O8/c20-12(3-1-10-5-14(22)18(26)15(23)6-10)9-13(21)4-2-11-7-16(24)19(27)17(25)8-11/h1-8,22-27H,9H2
InChIKeyGIDVLQQBDXIXMW-UHFFFAOYSA-N
XLogP2.18
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.33
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one
CID 91593121
4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10247081
1-(4-fluoro-3-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553866
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 85325543) is 1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione is O=C(C=Cc1cc(O)c(O)c(O)c1)CC(=O)C=Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of 1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is GIDVLQQBDXIXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O8/c20-12(3-1-10-5-14(22)18(26)15(23)6-10)9-13(21)4-2-11-7-16(24)19(27)17(25)8-11/h1-8,22-27H,9H2.
What are the key properties of 1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione?
1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 372.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 85325543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).