2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde

C25H30O7 — CID 44583991

IUPAC2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILESCC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OCC(O)C(C)(C)O)c1O
InChIInChI=1S/C25H30O7/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(30)17-10-15(3)11-20(23(17)29)32-13-21(28)25(4,5)31/h6,8-12,21,27-29,31H,7,13H2,1-5H3
InChIKeyAXMCRMUBMNEKLN-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.47
Rot. Bonds9

About 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde

2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde (PubChem CID 44583991) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde.

Molecular Properties

Compound Name2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
PubChem CID44583991
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
SMILESCC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OCC(O)C(C)(C)O)c1O
InChIInChI=1S/C25H30O7/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(30)17-10-15(3)11-20(23(17)29)32-13-21(28)25(4,5)31/h6,8-12,21,27-29,31H,7,13H2,1-5H3
InChIKeyAXMCRMUBMNEKLN-UHFFFAOYSA-N
XLogP3.47
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The IUPAC name of 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde (CID 44583991) is 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde.
What is the SMILES notation for 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The canonical SMILES for 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde is CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OCC(O)C(C)(C)O)c1O.
What is the InChIKey of 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
The InChIKey is AXMCRMUBMNEKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(30)17-10-15(3)11-20(23(17)29)32-13-21(28)25(4,5)31/h6,8-12,21,27-29,31H,7,13H2,1-5H3.
What are the key properties of 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde?
2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde has a molecular weight of 442.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydroxy-3-methylbutoxy)-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde is sourced from PubChem (CID 44583991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).