(E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione

C15H18O8 — CID 22482502

IUPAC(E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione
SMILESCOc1cc(/C=C/C(=O)C(=O)C(O)C(O)C(O)CO)ccc1O
InChIInChI=1S/C15H18O8/c1-23-12-6-8(2-4-9(12)17)3-5-10(18)13(20)15(22)14(21)11(19)7-16/h2-6,11,14-17,19,21-22H,7H2,1H3/b5-3+
InChIKeyIEPQZIWEKIJAOM-HWKANZROSA-N
MW326.30 g/mol
LogP-1.37
Rot. Bonds8

About (E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione

(E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione (PubChem CID 22482502) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is (E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione.

Molecular Properties

Compound Name(E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione
PubChem CID22482502
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name(E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione
SMILESCOc1cc(/C=C/C(=O)C(=O)C(O)C(O)C(O)CO)ccc1O
InChIInChI=1S/C15H18O8/c1-23-12-6-8(2-4-9(12)17)3-5-10(18)13(20)15(22)14(21)11(19)7-16/h2-6,11,14-17,19,21-22H,7H2,1H3/b5-3+
InChIKeyIEPQZIWEKIJAOM-HWKANZROSA-N
XLogP-1.37
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
CID 174827534
CID 174827534
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-methylhepta-1,4,6-trien-3-one
CID 15941759
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1-[4-hydroxy-3-(1-hydroxypropan-2-yloxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 141174702
(E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid
CID 154732301
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
22,23,24-trihydroxy-1-(4-hydroxy-3-methoxyphenyl)tetracosa-1,12-dien-3-one
CID 123258700
(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one
CID 141480081
4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 163189735

Frequently Asked Questions

What is the IUPAC name of (E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione?
The IUPAC name of (E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione (CID 22482502) is (E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione.
What is the SMILES notation for (E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione?
The canonical SMILES for (E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione is COc1cc(/C=C/C(=O)C(=O)C(O)C(O)C(O)CO)ccc1O.
What is the InChIKey of (E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione?
The InChIKey is IEPQZIWEKIJAOM-HWKANZROSA-N. The full InChI is InChI=1S/C15H18O8/c1-23-12-6-8(2-4-9(12)17)3-5-10(18)13(20)15(22)14(21)11(19)7-16/h2-6,11,14-17,19,21-22H,7H2,1H3/b5-3+.
What are the key properties of (E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione?
(E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione has a molecular weight of 326.30 g/mol, XLogP of -1.37, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione is sourced from PubChem (CID 22482502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).