6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one

C45H58O5 — CID 53305787

IUPAC6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one
SMILESCC(C)=CCC/C(C)=C/COc1c(OC/C=C(\C)CCC=C(C)C)c(O)c2c(=O)cc(-c3ccccc3)oc2c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C45H58O5/c1-31(2)16-13-19-34(7)24-25-38-43-41(39(46)30-40(50-43)37-22-11-10-12-23-37)42(47)45(49-29-27-36(9)21-15-18-33(5)6)44(38)48-28-26-35(8)20-14-17-32(3)4/h10-12,16-18,22-24,26-27,30,47H,13-15,19-21,25,28-29H2,1-9H3/b34-24+,35-26+,36-27+
InChIKeyAKRUBPNAGFPFMZ-SIJAYTPOSA-N
MW678.95 g/mol
LogP12.54
Rot. Bonds18

About 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one

6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one (PubChem CID 53305787) has the molecular formula C45H58O5 and a molecular weight of 678.95 g/mol. Its IUPAC name is 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one
PubChem CID53305787
Molecular FormulaC45H58O5
Molecular Weight678.95 g/mol
Exact Mass678.43
IUPAC Name6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one
SMILESCC(C)=CCC/C(C)=C/COc1c(OC/C=C(\C)CCC=C(C)C)c(O)c2c(=O)cc(-c3ccccc3)oc2c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C45H58O5/c1-31(2)16-13-19-34(7)24-25-38-43-41(39(46)30-40(50-43)37-22-11-10-12-23-37)42(47)45(49-29-27-36(9)21-15-18-33(5)6)44(38)48-28-26-35(8)20-14-17-32(3)4/h10-12,16-18,22-24,26-27,30,47H,13-15,19-21,25,28-29H2,1-9H3/b34-24+,35-26+,36-27+
InChIKeyAKRUBPNAGFPFMZ-SIJAYTPOSA-N
XLogP12.54
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.95
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 5281903
5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 6481172
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
5,7-dihydroxy-6,8-bis(methoxymethyl)-2-phenylchromen-4-one
CID 25141901
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
6,8-bis(ethoxymethyl)-5,7-dihydroxy-2-phenylchromen-4-one
CID 141172325
[6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate
CID 53355126
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 139750917
9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one
CID 11664684
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54732108
2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 139750916
2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 59152467

Frequently Asked Questions

What is the IUPAC name of 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one?
The IUPAC name of 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one (CID 53305787) is 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one?
The canonical SMILES for 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one is CC(C)=CCC/C(C)=C/COc1c(OC/C=C(\C)CCC=C(C)C)c(O)c2c(=O)cc(-c3ccccc3)oc2c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one?
The InChIKey is AKRUBPNAGFPFMZ-SIJAYTPOSA-N. The full InChI is InChI=1S/C45H58O5/c1-31(2)16-13-19-34(7)24-25-38-43-41(39(46)30-40(50-43)37-22-11-10-12-23-37)42(47)45(49-29-27-36(9)21-15-18-33(5)6)44(38)48-28-26-35(8)20-14-17-32(3)4/h10-12,16-18,22-24,26-27,30,47H,13-15,19-21,25,28-29H2,1-9H3/b34-24+,35-26+,36-27+.
What are the key properties of 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one?
6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one has a molecular weight of 678.95 g/mol, XLogP of 12.54, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 53305787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).