7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one

C24H32O6 — CID 125416430

IUPAC7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one
SMILESC/C(=C\COc1ccc2ccc(=O)oc2c1)C/C=C/[C@@](C)(O)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C24H32O6/c1-17(6-5-13-24(4,28)14-11-21(25)23(2,3)27)12-15-29-19-9-7-18-8-10-22(26)30-20(18)16-19/h5,7-10,12-13,16,21,25,27-28H,6,11,14-15H2,1-4H3/b13-5+,17-12+/t21-,24-/m1/s1
InChIKeyNZEJTWMPBBOFLP-KTCIFXGCSA-N
MW416.51 g/mol
LogP3.73
Rot. Bonds10

About 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one

7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one (PubChem CID 125416430) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one
PubChem CID125416430
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one
SMILESC/C(=C\COc1ccc2ccc(=O)oc2c1)C/C=C/[C@@](C)(O)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C24H32O6/c1-17(6-5-13-24(4,28)14-11-21(25)23(2,3)27)12-15-29-19-9-7-18-8-10-22(26)30-20(18)16-19/h5,7-10,12-13,16,21,25,27-28H,6,11,14-15H2,1-4H3/b13-5+,17-12+/t21-,24-/m1/s1
InChIKeyNZEJTWMPBBOFLP-KTCIFXGCSA-N
XLogP3.73
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

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-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one
CID 162898481
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
7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
CID 163077261
7-[(6R)-7-hydroxy-3,7-dimethyl-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]chromen-2-one
CID 163077260
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
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
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 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one?
The IUPAC name of 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one (CID 125416430) is 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one.
What is the SMILES notation for 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one?
The canonical SMILES for 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one is C/C(=C\COc1ccc2ccc(=O)oc2c1)C/C=C/[C@@](C)(O)CC[C@@H](O)C(C)(C)O.
What is the InChIKey of 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one?
The InChIKey is NZEJTWMPBBOFLP-KTCIFXGCSA-N. The full InChI is InChI=1S/C24H32O6/c1-17(6-5-13-24(4,28)14-11-21(25)23(2,3)27)12-15-29-19-9-7-18-8-10-22(26)30-20(18)16-19/h5,7-10,12-13,16,21,25,27-28H,6,11,14-15H2,1-4H3/b13-5+,17-12+/t21-,24-/m1/s1.
What are the key properties of 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one?
7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one has a molecular weight of 416.51 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one is sourced from PubChem (CID 125416430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).