2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C21H24O4 — CID 15142657

IUPAC2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(Cc2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1
InChIInChI=1S/C21H24O4/c1-12(2)14-5-7-16(20(24)18(22)10-14)9-17-8-6-15(13(3)4)11-19(23)21(17)25/h5-8,10-13H,9H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyHOAOPUWULZLINU-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.66
Rot. Bonds4

About 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 15142657) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID15142657
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(Cc2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1
InChIInChI=1S/C21H24O4/c1-12(2)14-5-7-16(20(24)18(22)10-14)9-17-8-6-15(13(3)4)11-19(23)21(17)25/h5-8,10-13H,9H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyHOAOPUWULZLINU-UHFFFAOYSA-N
XLogP3.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one 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-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 15142657) is 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(Cc2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1.
What is the InChIKey of 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is HOAOPUWULZLINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-12(2)14-5-7-16(20(24)18(22)10-14)9-17-8-6-15(13(3)4)11-19(23)21(17)25/h5-8,10-13H,9H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 340.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15142657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).