4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C22H22O8 — CID 163189735

IUPAC4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=CC(=O)C(O)(C(=O)C=Cc2ccc(O)cc2)C(O)CO)ccc1O
InChIInChI=1S/C22H22O8/c1-30-18-12-15(4-9-17(18)25)6-11-20(27)22(29,21(28)13-23)19(26)10-5-14-2-7-16(24)8-3-14/h2-12,21,23-25,28-29H,13H2,1H3
InChIKeyJHDAVTOBIFNIPF-UHFFFAOYSA-N
MW414.41 g/mol
LogP1.06
Rot. Bonds9

About 4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 163189735) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID163189735
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=CC(=O)C(O)(C(=O)C=Cc2ccc(O)cc2)C(O)CO)ccc1O
InChIInChI=1S/C22H22O8/c1-30-18-12-15(4-9-17(18)25)6-11-20(27)22(29,21(28)13-23)19(26)10-5-14-2-7-16(24)8-3-14/h2-12,21,23-25,28-29H,13H2,1H3
InChIKeyJHDAVTOBIFNIPF-UHFFFAOYSA-N
XLogP1.06
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid
CID 154732301
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 123194182
(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one
CID 141480081
(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal
CID 126747979
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
CID 174593371
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 67110798
(E)-5,6,7,8-tetrahydroxy-1-(4-hydroxy-3-methoxyphenyl)oct-1-ene-3,4-dione
CID 22482502
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 163189735) is 4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is COc1cc(C=CC(=O)C(O)(C(=O)C=Cc2ccc(O)cc2)C(O)CO)ccc1O.
What is the InChIKey of 4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is JHDAVTOBIFNIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8/c1-30-18-12-15(4-9-17(18)25)6-11-20(27)22(29,21(28)13-23)19(26)10-5-14-2-7-16(24)8-3-14/h2-12,21,23-25,28-29H,13H2,1H3.
What are the key properties of 4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 414.41 g/mol, XLogP of 1.06, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxyethyl)-4-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 163189735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).