7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one

C26H30O6 — CID 162994346

IUPAC7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OC/C=C(\C)CC[C@@H](O)C(C)(C)O)ccc3c2=O)cc1
InChIInChI=1S/C26H30O6/c1-17(5-12-24(27)26(2,3)29)13-14-31-20-10-11-21-23(15-20)32-16-22(25(21)28)18-6-8-19(30-4)9-7-18/h6-11,13,15-16,24,27,29H,5,12,14H2,1-4H3/b17-13+/t24-/m1/s1
InChIKeyAQMCMECFWIVQQR-VTUIFRMYSA-N
MW438.52 g/mol
LogP4.71
Rot. Bonds9

About 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one

7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one (PubChem CID 162994346) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
PubChem CID162994346
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OC/C=C(\C)CC[C@@H](O)C(C)(C)O)ccc3c2=O)cc1
InChIInChI=1S/C26H30O6/c1-17(5-12-24(27)26(2,3)29)13-14-31-20-10-11-21-23(15-20)32-16-22(25(21)28)18-6-8-19(30-4)9-7-18/h6-11,13,15-16,24,27,29H,5,12,14H2,1-4H3/b17-13+/t24-/m1/s1
InChIKeyAQMCMECFWIVQQR-VTUIFRMYSA-N
XLogP4.71
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 11004658
8-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 10478291
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 13467712
7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 163053489
7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
CID 86618198
7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one
CID 141259927
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
7-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 40899939
7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
CID 129316808
5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one
CID 162997795

Frequently Asked Questions

What is the IUPAC name of 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one (CID 162994346) is 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2coc3cc(OC/C=C(\C)CC[C@@H](O)C(C)(C)O)ccc3c2=O)cc1.
What is the InChIKey of 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one?
The InChIKey is AQMCMECFWIVQQR-VTUIFRMYSA-N. The full InChI is InChI=1S/C26H30O6/c1-17(5-12-24(27)26(2,3)29)13-14-31-20-10-11-21-23(15-20)32-16-22(25(21)28)18-6-8-19(30-4)9-7-18/h6-11,13,15-16,24,27,29H,5,12,14H2,1-4H3/b17-13+/t24-/m1/s1.
What are the key properties of 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one?
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one has a molecular weight of 438.52 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 162994346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).