[6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate

C20H30O8 — CID 162967789

IUPAC[6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate
SMILESC=C(C(=O)C=CC(C)(C)OO)C1CC(O)C(C)(O)C(=O)C1OC(=O)CC(C)C
InChIInChI=1S/C20H30O8/c1-11(2)9-16(23)27-17-13(10-15(22)20(6,25)18(17)24)12(3)14(21)7-8-19(4,5)28-26/h7-8,11,13,15,17,22,25-26H,3,9-10H2,1-2,4-6H3
InChIKeyQTXRYOLCFIXJOO-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.59
Rot. Bonds8

About [6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate

[6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate (PubChem CID 162967789) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is [6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate.

Molecular Properties

Compound Name[6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate
PubChem CID162967789
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name[6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate
SMILESC=C(C(=O)C=CC(C)(C)OO)C1CC(O)C(C)(O)C(=O)C1OC(=O)CC(C)C
InChIInChI=1S/C20H30O8/c1-11(2)9-16(23)27-17-13(10-15(22)20(6,25)18(17)24)12(3)14(21)7-8-19(4,5)28-26/h7-8,11,13,15,17,22,25-26H,3,9-10H2,1-2,4-6H3
InChIKeyQTXRYOLCFIXJOO-UHFFFAOYSA-N
XLogP1.59
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate?
The IUPAC name of [6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate (CID 162967789) is [6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate.
What is the SMILES notation for [6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate?
The canonical SMILES for [6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate is C=C(C(=O)C=CC(C)(C)OO)C1CC(O)C(C)(O)C(=O)C1OC(=O)CC(C)C.
What is the InChIKey of [6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate?
The InChIKey is QTXRYOLCFIXJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-11(2)9-16(23)27-17-13(10-15(22)20(6,25)18(17)24)12(3)14(21)7-8-19(4,5)28-26/h7-8,11,13,15,17,22,25-26H,3,9-10H2,1-2,4-6H3.
What are the key properties of [6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate?
[6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate has a molecular weight of 398.45 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-hydroperoxy-6-methyl-3-oxohepta-1,4-dien-2-yl)-3,4-dihydroxy-3-methyl-2-oxocyclohexyl] 3-methylbutanoate is sourced from PubChem (CID 162967789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).