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

C25H30O5 — CID 102193941

IUPAC1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
SMILESCC(C)=CCCC1(C)Oc2cccc(CCC(=O)c3ccc(O)cc3O)c2CC1O
InChIInChI=1S/C25H30O5/c1-16(2)6-5-13-25(3)24(29)15-20-17(7-4-8-23(20)30-25)9-12-21(27)19-11-10-18(26)14-22(19)28/h4,6-8,10-11,14,24,26,28-29H,5,9,12-13,15H2,1-3H3
InChIKeyOUHYJRRLBBPQKZ-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.71
Rot. Bonds7

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

1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one (PubChem CID 102193941) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
PubChem CID102193941
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
SMILESCC(C)=CCCC1(C)Oc2cccc(CCC(=O)c3ccc(O)cc3O)c2CC1O
InChIInChI=1S/C25H30O5/c1-16(2)6-5-13-25(3)24(29)15-20-17(7-4-8-23(20)30-25)9-12-21(27)19-11-10-18(26)14-22(19)28/h4,6-8,10-11,14,24,26,28-29H,5,9,12-13,15H2,1-3H3
InChIKeyOUHYJRRLBBPQKZ-UHFFFAOYSA-N
XLogP4.71
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610
(3R,4S,5R)-3-(2,4-dihydroxybenzoyl)-5-(4,8-dimethylnona-3,7-dienyl)-4,5-dimethyloxolan-2-one
CID 162990352
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid
CID 10338460
(2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol
CID 102251663
(8S)-3,5-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
CID 122178787
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
methyl (2R,3R)-3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylate
CID 155294768
(2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
CID 162869484
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 1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one (CID 102193941) is 1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one is CC(C)=CCCC1(C)Oc2cccc(CCC(=O)c3ccc(O)cc3O)c2CC1O.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one?
The InChIKey is OUHYJRRLBBPQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-16(2)6-5-13-25(3)24(29)15-20-17(7-4-8-23(20)30-25)9-12-21(27)19-11-10-18(26)14-22(19)28/h4,6-8,10-11,14,24,26,28-29H,5,9,12-13,15H2,1-3H3.
What are the key properties of 1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one?
1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one has a molecular weight of 410.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one is sourced from PubChem (CID 102193941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).