9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one

C21H22O4 — CID 11664684

IUPAC9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one
SMILESCC(C)=CCC/C(C)=C\Cc1c2occc2c(O)c2ccc(=O)oc12
InChIInChI=1S/C21H22O4/c1-13(2)5-4-6-14(3)7-8-17-20-16(11-12-24-20)19(23)15-9-10-18(22)25-21(15)17/h5,7,9-12,23H,4,6,8H2,1-3H3/b14-7-
InChIKeyVLZSECOGKOKMBC-AUWJEWJLSA-N
MW338.40 g/mol
LogP5.48
Rot. Bonds5

About 9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one

9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one (PubChem CID 11664684) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one
PubChem CID11664684
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one
SMILESCC(C)=CCC/C(C)=C\Cc1c2occc2c(O)c2ccc(=O)oc12
InChIInChI=1S/C21H22O4/c1-13(2)5-4-6-14(3)7-8-17-20-16(11-12-24-20)19(23)15-9-10-18(22)25-21(15)17/h5,7,9-12,23H,4,6,8H2,1-3H3/b14-7-
InChIKeyVLZSECOGKOKMBC-AUWJEWJLSA-N
XLogP5.48
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 174466472
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxyxanthen-9-one
CID 171922205
2-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,3-diol
CID 54371000
2-(3,7-dimethylocta-2,6-dienyl)-1,3,6,7-tetrahydroxy-5-(3-methylbut-2-enyl)xanthen-9-one
CID 73043803
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 11619632
6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
CID 163031258
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
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid
CID 174454294
2-methyl-3-[(2E,6Z,10Z,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 172914185
2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol
CID 163201273
2-[(2E,6E,10E,14E,18E,22Z,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methylnaphthalene-1,4-diol
CID 175684261

Frequently Asked Questions

What is the IUPAC name of 9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one?
The IUPAC name of 9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one (CID 11664684) is 9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one?
The canonical SMILES for 9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one is CC(C)=CCC/C(C)=C\Cc1c2occc2c(O)c2ccc(=O)oc12.
What is the InChIKey of 9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one?
The InChIKey is VLZSECOGKOKMBC-AUWJEWJLSA-N. The full InChI is InChI=1S/C21H22O4/c1-13(2)5-4-6-14(3)7-8-17-20-16(11-12-24-20)19(23)15-9-10-18(22)25-21(15)17/h5,7,9-12,23H,4,6,8H2,1-3H3/b14-7-.
What are the key properties of 9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one?
9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one has a molecular weight of 338.40 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 11664684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).