7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one

C24H30O4 — CID 162860604

IUPAC7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
SMILESCC(C)=CCC/C(C)=C/[C@@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O4/c1-17(2)6-5-7-18(3)14-21(25)15-19(4)12-13-27-22-10-8-20-9-11-24(26)28-23(20)16-22/h6,8-12,14,16,21,25H,5,7,13,15H2,1-4H3/b18-14+,19-12?/t21-/m1/s1
InChIKeyIANTXARIIJNAIU-FOJYCBFRSA-N
MW382.50 g/mol
LogP5.56
Rot. Bonds9

About 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one

7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one (PubChem CID 162860604) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
PubChem CID162860604
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
SMILESCC(C)=CCC/C(C)=C/[C@@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O4/c1-17(2)6-5-7-18(3)14-21(25)15-19(4)12-13-27-22-10-8-20-9-11-24(26)28-23(20)16-22/h6,8-12,14,16,21,25H,5,7,13,15H2,1-4H3/b18-14+,19-12?/t21-/m1/s1
InChIKeyIANTXARIIJNAIU-FOJYCBFRSA-N
XLogP5.56
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.56
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'}

Analyze 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one with MolForge

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Related Compounds

7-(5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
CID 73081509
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-[(8R)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 163036218
[9-hydroxy-3,7,11-trimethyl-1-(2-oxochromen-7-yl)oxydodeca-2,6,10-trien-4-yl] acetate
CID 162899560
6-hydroxy-7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 163189235
7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
CID 162810605
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 177433306
6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
CID 54108801
7-(7-ethoxy-6-hydroxy-3,7-dimethyloct-2-enoxy)chromen-2-one
CID 129316808
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151

Frequently Asked Questions

What is the IUPAC name of 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one?
The IUPAC name of 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one (CID 162860604) is 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one.
What is the SMILES notation for 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one?
The canonical SMILES for 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one is CC(C)=CCC/C(C)=C/[C@@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one?
The InChIKey is IANTXARIIJNAIU-FOJYCBFRSA-N. The full InChI is InChI=1S/C24H30O4/c1-17(2)6-5-7-18(3)14-21(25)15-19(4)12-13-27-22-10-8-20-9-11-24(26)28-23(20)16-22/h6,8-12,14,16,21,25H,5,7,13,15H2,1-4H3/b18-14+,19-12?/t21-/m1/s1.
What are the key properties of 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one?
7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one has a molecular weight of 382.50 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5S,6E)-5-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one is sourced from PubChem (CID 162860604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).