[9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate

C26H32O6 — CID 162899560

IUPAC[9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate
SMILESCC(=O)OC(CC=C(C)CC(O)C=C(C)C)C(C)=CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C26H32O6/c1-17(2)14-22(28)15-18(3)6-10-24(31-20(5)27)19(4)12-13-30-23-9-7-21-8-11-26(29)32-25(21)16-23/h6-9,11-12,14,16,22,24,28H,10,13,15H2,1-5H3
InChIKeyBFHRBRXUWGCULA-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.10
Rot. Bonds10

About [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate

[9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate (PubChem CID 162899560) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate.

Molecular Properties

Compound Name[9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate
PubChem CID162899560
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name[9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate
SMILESCC(=O)OC(CC=C(C)CC(O)C=C(C)C)C(C)=CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C26H32O6/c1-17(2)14-22(28)15-18(3)6-10-24(31-20(5)27)19(4)12-13-30-23-9-7-21-8-11-26(29)32-25(21)16-23/h6-9,11-12,14,16,22,24,28H,10,13,15H2,1-5H3
InChIKeyBFHRBRXUWGCULA-UHFFFAOYSA-N
XLogP5.10
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.10
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'}

Analyze [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 162860604
7-(5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
CID 73081509
6-hydroxy-7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 163189235
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 177433306
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
CID 162883491
7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
CID 129316808
7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
7-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one
CID 92529317

Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate?
The IUPAC name of [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate (CID 162899560) is [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate.
What is the SMILES notation for [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate?
The canonical SMILES for [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate is CC(=O)OC(CC=C(C)CC(O)C=C(C)C)C(C)=CCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate?
The InChIKey is BFHRBRXUWGCULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-17(2)14-22(28)15-18(3)6-10-24(31-20(5)27)19(4)12-13-30-23-9-7-21-8-11-26(29)32-25(21)16-23/h6-9,11-12,14,16,22,24,28H,10,13,15H2,1-5H3.
What are the key properties of [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate?
[9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate has a molecular weight of 440.54 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate is sourced from PubChem (CID 162899560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).