4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde

C26H26O5 — CID 71545493

IUPAC4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde
SMILESCC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(C=O)ccc3O)c2O)O1
InChIInChI=1S/C26H26O5/c1-17(2)5-4-13-26(3)14-12-21-24(31-26)11-8-20(25(21)30)23(29)10-7-19-15-18(16-27)6-9-22(19)28/h5-12,14-16,28,30H,4,13H2,1-3H3/b10-7+
InChIKeyQAPVRJDACKNXKJ-JXMROGBWSA-N
MW418.49 g/mol
LogP5.72
Rot. Bonds7

About 4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde

4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde (PubChem CID 71545493) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde
PubChem CID71545493
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde
SMILESCC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(C=O)ccc3O)c2O)O1
InChIInChI=1S/C26H26O5/c1-17(2)5-4-13-26(3)14-12-21-24(31-26)11-8-20(25(21)30)23(29)10-7-19-15-18(16-27)6-9-22(19)28/h5-12,14-16,28,30H,4,13H2,1-3H3/b10-7+
InChIKeyQAPVRJDACKNXKJ-JXMROGBWSA-N
XLogP5.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-[(E)-2-phenylethenyl]chromene-6-carboxylic acid
CID 75593459
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-[(1E)-3-methylbuta-1,3-dienyl]phenyl]prop-2-en-1-one
CID 101096321
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one
CID 122203736
(E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 118715263
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 71544850
1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925584
(E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one
CID 171343287
(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925583
5-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]pentanoic acid
CID 164591600
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde?
The IUPAC name of 4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde (CID 71545493) is 4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde?
The canonical SMILES for 4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde is CC(C)=CCCC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cc(C=O)ccc3O)c2O)O1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde?
The InChIKey is QAPVRJDACKNXKJ-JXMROGBWSA-N. The full InChI is InChI=1S/C26H26O5/c1-17(2)5-4-13-26(3)14-12-21-24(31-26)11-8-20(25(21)30)23(29)10-7-19-15-18(16-27)6-9-22(19)28/h5-12,14-16,28,30H,4,13H2,1-3H3/b10-7+.
What are the key properties of 4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde?
4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde has a molecular weight of 418.49 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-oxoprop-1-enyl]benzaldehyde is sourced from PubChem (CID 71545493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).