5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione

C16H16O6 — CID 91078430

IUPAC5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione
SMILESCOc1cc(C=CC(=O)C2C(=O)CC(=O)CC2O)ccc1O
InChIInChI=1S/C16H16O6/c1-22-15-6-9(2-4-11(15)18)3-5-12(19)16-13(20)7-10(17)8-14(16)21/h2-6,13,16,18,20H,7-8H2,1H3
InChIKeySUAGOGHBRYERHS-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.89
Rot. Bonds4

About 5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione

5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione (PubChem CID 91078430) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is 5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione
PubChem CID91078430
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione
SMILESCOc1cc(C=CC(=O)C2C(=O)CC(=O)CC2O)ccc1O
InChIInChI=1S/C16H16O6/c1-22-15-6-9(2-4-11(15)18)3-5-12(19)16-13(20)7-10(17)8-14(16)21/h2-6,13,16,18,20H,7-8H2,1H3
InChIKeySUAGOGHBRYERHS-UHFFFAOYSA-N
XLogP0.89
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
CID 90776819
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
phosphanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;tungsten
CID 58284204
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
CID 174593371
6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 70695997

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione?
The IUPAC name of 5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione (CID 91078430) is 5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione is COc1cc(C=CC(=O)C2C(=O)CC(=O)CC2O)ccc1O.
What is the InChIKey of 5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione?
The InChIKey is SUAGOGHBRYERHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-22-15-6-9(2-4-11(15)18)3-5-12(19)16-13(20)7-10(17)8-14(16)21/h2-6,13,16,18,20H,7-8H2,1H3.
What are the key properties of 5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione?
5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione has a molecular weight of 304.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 91078430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).