7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one

C24H32O6 — CID 162810605

IUPAC7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CC[C@H](O)[C@@](C)(O)CO
InChIInChI=1S/C24H32O6/c1-17(7-11-22(26)24(3,28)16-25)5-4-6-18(2)13-14-29-20-10-8-19-9-12-23(27)30-21(19)15-20/h5,8-10,12-13,15,22,25-26,28H,4,6-7,11,14,16H2,1-3H3/t22-,24-/m0/s1
InChIKeyHJHZTWIWIGULGO-UPVQGACJSA-N
MW416.51 g/mol
LogP3.73
Rot. Bonds11

About 7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one

7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one (PubChem CID 162810605) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is 7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one.

Molecular Properties

Compound Name7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
PubChem CID162810605
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
SMILESCC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CC[C@H](O)[C@@](C)(O)CO
InChIInChI=1S/C24H32O6/c1-17(7-11-22(26)24(3,28)16-25)5-4-6-18(2)13-14-29-20-10-8-19-9-12-23(27)30-21(19)15-20/h5,8-10,12-13,15,22,25-26,28H,4,6-7,11,14,16H2,1-3H3/t22-,24-/m0/s1
InChIKeyHJHZTWIWIGULGO-UPVQGACJSA-N
XLogP3.73
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
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-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-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-[(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-[(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-[(2E,5E,7S,10R)-7,10,11-trihydroxy-3,7,11-trimethyldodeca-2,5-dienoxy]chromen-2-one
CID 125416430
7-(3,7-dimethyl-6-oxooct-2-enoxy)chromen-2-one
CID 163000554
[(6E,10E)-2,6,10-trimethyl-12-(2-oxochromen-7-yl)oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-6,10-dien-2-yl] acetate
CID 102147309
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
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-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one
CID 162898481
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 162994346

Frequently Asked Questions

What is the IUPAC name of 7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one?
The IUPAC name of 7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one (CID 162810605) is 7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one.
What is the SMILES notation for 7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one?
The canonical SMILES for 7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one is CC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CC[C@H](O)[C@@](C)(O)CO.
What is the InChIKey of 7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one?
The InChIKey is HJHZTWIWIGULGO-UPVQGACJSA-N. The full InChI is InChI=1S/C24H32O6/c1-17(7-11-22(26)24(3,28)16-25)5-4-6-18(2)13-14-29-20-10-8-19-9-12-23(27)30-21(19)15-20/h5,8-10,12-13,15,22,25-26,28H,4,6-7,11,14,16H2,1-3H3/t22-,24-/m0/s1.
What are the key properties of 7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one?
7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one has a molecular weight of 416.51 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(10S,11S)-10,11,12-trihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one is sourced from PubChem (CID 162810605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).