7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one

C20H24O6 — CID 162990944

IUPAC7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one
SMILESC=C(C)C(CCC(C)=CCOc1ccc2ccc(=O)oc2c1OC)OO
InChIInChI=1S/C20H24O6/c1-13(2)16(26-22)8-5-14(3)11-12-24-17-9-6-15-7-10-18(21)25-19(15)20(17)23-4/h6-7,9-11,16,22H,1,5,8,12H2,2-4H3
InChIKeyFDXYPABPFFVXBZ-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.34
Rot. Bonds9

About 7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one

7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one (PubChem CID 162990944) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one.

Molecular Properties

Compound Name7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one
PubChem CID162990944
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one
SMILESC=C(C)C(CCC(C)=CCOc1ccc2ccc(=O)oc2c1OC)OO
InChIInChI=1S/C20H24O6/c1-13(2)16(26-22)8-5-14(3)11-12-24-17-9-6-15-7-10-18(21)25-19(15)20(17)23-4/h6-7,9-11,16,22H,1,5,8,12H2,2-4H3
InChIKeyFDXYPABPFFVXBZ-UHFFFAOYSA-N
XLogP4.34
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(3,7-dimethylocta-2,5,7-trienoxy)-8-methoxychromen-2-one
CID 163030995
7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
CID 162883491
7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one
CID 78384883
6-hydroperoxy-3,7-dimethylocta-2,7-dien-1-ol
CID 76711660
4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one
CID 163186576
4-[6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one
CID 162903063
7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one
CID 162930565
8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
CID 13343540
[(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate
CID 163186295
8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
CID 26183438
5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one
CID 162997795
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217

Frequently Asked Questions

What is the IUPAC name of 7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one?
The IUPAC name of 7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one (CID 162990944) is 7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one.
What is the SMILES notation for 7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one?
The canonical SMILES for 7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one is C=C(C)C(CCC(C)=CCOc1ccc2ccc(=O)oc2c1OC)OO.
What is the InChIKey of 7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one?
The InChIKey is FDXYPABPFFVXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-13(2)16(26-22)8-5-14(3)11-12-24-17-9-6-15-7-10-18(21)25-19(15)20(17)23-4/h6-7,9-11,16,22H,1,5,8,12H2,2-4H3.
What are the key properties of 7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one?
7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one has a molecular weight of 360.41 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one is sourced from PubChem (CID 162990944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).