4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid

C21H26O8 — CID 54489239

IUPAC4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid
SMILESCC1=CC(=O)CC(C)(C)C1(O)C=CC1=C(C(=O)O)OC(=O)CC(C)(O)CC(=O)C1
InChIInChI=1S/C21H26O8/c1-12-7-14(22)9-19(2,3)21(12,28)6-5-13-8-15(23)10-20(4,27)11-16(24)29-17(13)18(25)26/h5-7,27-28H,8-11H2,1-4H3,(H,25,26)
InChIKeyXUNXIAKXOSSWFS-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.60
Rot. Bonds3

About 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid

4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid (PubChem CID 54489239) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid
PubChem CID54489239
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid
SMILESCC1=CC(=O)CC(C)(C)C1(O)C=CC1=C(C(=O)O)OC(=O)CC(C)(O)CC(=O)C1
InChIInChI=1S/C21H26O8/c1-12-7-14(22)9-19(2,3)21(12,28)6-5-13-8-15(23)10-20(4,27)11-16(24)29-17(13)18(25)26/h5-7,27-28H,8-11H2,1-4H3,(H,25,26)
InChIKeyXUNXIAKXOSSWFS-UHFFFAOYSA-N
XLogP1.60
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid?
The IUPAC name of 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid (CID 54489239) is 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid.
What is the SMILES notation for 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid?
The canonical SMILES for 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid is CC1=CC(=O)CC(C)(C)C1(O)C=CC1=C(C(=O)O)OC(=O)CC(C)(O)CC(=O)C1.
What is the InChIKey of 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid?
The InChIKey is XUNXIAKXOSSWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-12-7-14(22)9-19(2,3)21(12,28)6-5-13-8-15(23)10-20(4,27)11-16(24)29-17(13)18(25)26/h5-7,27-28H,8-11H2,1-4H3,(H,25,26).
What are the key properties of 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid?
4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid has a molecular weight of 406.43 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-4-methyl-2,6-dioxo-5,7-dihydro-3H-oxonine-9-carboxylic acid is sourced from PubChem (CID 54489239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).