7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one

C26H34O6 — CID 162930565

IUPAC7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C26H34O6/c1-17(10-12-21-26(3,4)32-21)8-7-9-18(2)14-15-30-24-20(28-5)16-19-11-13-22(27)31-23(19)25(24)29-6/h8,11,13-14,16,21H,7,9-10,12,15H2,1-6H3/b17-8+,18-14+/t21-/m1/s1
InChIKeySWLXITARPMBYFD-NCBVSMRLSA-N
MW442.55 g/mol
LogP5.82
Rot. Bonds11

About 7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one

7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one (PubChem CID 162930565) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one.

Molecular Properties

Compound Name7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one
PubChem CID162930565
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(OC)c1OC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C26H34O6/c1-17(10-12-21-26(3,4)32-21)8-7-9-18(2)14-15-30-24-20(28-5)16-19-11-13-22(27)31-23(19)25(24)29-6/h8,11,13-14,16,21H,7,9-10,12,15H2,1-6H3/b17-8+,18-14+/t21-/m1/s1
InChIKeySWLXITARPMBYFD-NCBVSMRLSA-N
XLogP5.82
TPSA70.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one
CID 78384883
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041261
7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041260
[(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
3-[(3E,7E)-9-(3-ethylphenoxy)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyloxirane
CID 5383795
7-[(E)-5-[(2S,4R)-4'-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]-3-methylpent-2-enoxy]chromen-2-one
CID 59959320
7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
CID 162883491
7-[2-hydroxy-3-[3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one
CID 72681721
6,8-dimethoxy-7-[(3E,7E)-2-methylnona-3,7-dien-2-yl]oxychromen-2-one
CID 170982258
7-(6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy)-8-methoxychromen-2-one
CID 162990944
7-[[(1S,2S,6S)-2-(3-hydroxypropyl)-1,6-dimethyl-3-propan-2-ylidenecyclohexyl]methoxy]-6,8-dimethoxychromen-2-one
CID 163189592
2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877

Frequently Asked Questions

What is the IUPAC name of 7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one?
The IUPAC name of 7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one (CID 162930565) is 7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one.
What is the SMILES notation for 7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one?
The canonical SMILES for 7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one is COc1cc2ccc(=O)oc2c(OC)c1OC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C.
What is the InChIKey of 7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one?
The InChIKey is SWLXITARPMBYFD-NCBVSMRLSA-N. The full InChI is InChI=1S/C26H34O6/c1-17(10-12-21-26(3,4)32-21)8-7-9-18(2)14-15-30-24-20(28-5)16-19-11-13-22(27)31-23(19)25(24)29-6/h8,11,13-14,16,21H,7,9-10,12,15H2,1-6H3/b17-8+,18-14+/t21-/m1/s1.
What are the key properties of 7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one?
7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one has a molecular weight of 442.55 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-6,8-dimethoxychromen-2-one is sourced from PubChem (CID 162930565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).