3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one

C25H30O6 — CID 16681149

IUPAC3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one
SMILESCC(C)=CCCC1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2CC1O
InChIInChI=1S/C25H30O6/c1-15(2)5-4-12-25(3)23(30)14-19-16(7-11-21(28)24(19)31-25)6-10-20(27)18-9-8-17(26)13-22(18)29/h5,7-9,11,13,23,26,28-30H,4,6,10,12,14H2,1-3H3
InChIKeyLKRGIWICIRPKIL-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.42
Rot. Bonds7

About 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one

3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one (PubChem CID 16681149) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one
PubChem CID16681149
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one
SMILESCC(C)=CCCC1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2CC1O
InChIInChI=1S/C25H30O6/c1-15(2)5-4-12-25(3)23(30)14-19-16(7-11-21(28)24(19)31-25)6-10-20(27)18-9-8-17(26)13-22(18)29/h5,7-9,11,13,23,26,28-30H,4,6,10,12,14H2,1-3H3
InChIKeyLKRGIWICIRPKIL-UHFFFAOYSA-N
XLogP4.42
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
CID 102193941
1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
CID 122182281
1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 69473521
2-methyl-1-[(2R,3S)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]butan-1-one
CID 71458439
(3R,4S,5R)-3-(2,4-dihydroxybenzoyl)-5-(4,8-dimethylnona-3,7-dienyl)-4,5-dimethyloxolan-2-one
CID 162990352
methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate
CID 155294768
(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 10249507
(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 175967874
4-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid
CID 50898406
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-8-[4-hydroxy-2-(trioxidanyl)phenyl]-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one;ethane
CID 143547766
2-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid
CID 74080208
1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one
CID 57243748

Frequently Asked Questions

What is the IUPAC name of 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one?
The IUPAC name of 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one (CID 16681149) is 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one?
The canonical SMILES for 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one is CC(C)=CCCC1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2CC1O.
What is the InChIKey of 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one?
The InChIKey is LKRGIWICIRPKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-15(2)5-4-12-25(3)23(30)14-19-16(7-11-21(28)24(19)31-25)6-10-20(27)18-9-8-17(26)13-22(18)29/h5,7-9,11,13,23,26,28-30H,4,6,10,12,14H2,1-3H3.
What are the key properties of 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one?
3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one has a molecular weight of 426.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one is sourced from PubChem (CID 16681149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).