3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione

C17H12O5 — CID 850149

IUPAC3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione
SMILESCOc1ccc(-c2oc3c(=O)ccccc3c(=O)c2O)cc1
InChIInChI=1S/C17H12O5/c1-21-11-8-6-10(7-9-11)16-15(20)14(19)12-4-2-3-5-13(18)17(12)22-16/h2-9,20H,1H3
InChIKeyVDKQYEACCJVPOF-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.53
Rot. Bonds2

About 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione

3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione (PubChem CID 850149) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione.

Molecular Properties

Compound Name3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione
PubChem CID850149
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione
SMILESCOc1ccc(-c2oc3c(=O)ccccc3c(=O)c2O)cc1
InChIInChI=1S/C17H12O5/c1-21-11-8-6-10(7-9-11)16-15(20)14(19)12-4-2-3-5-13(18)17(12)22-16/h2-9,20H,1H3
InChIKeyVDKQYEACCJVPOF-UHFFFAOYSA-N
XLogP2.53
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione 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 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione?
The IUPAC name of 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione (CID 850149) is 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione.
What is the SMILES notation for 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione?
The canonical SMILES for 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione is COc1ccc(-c2oc3c(=O)ccccc3c(=O)c2O)cc1.
What is the InChIKey of 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione?
The InChIKey is VDKQYEACCJVPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-21-11-8-6-10(7-9-11)16-15(20)14(19)12-4-2-3-5-13(18)17(12)22-16/h2-9,20H,1H3.
What are the key properties of 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione?
3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione has a molecular weight of 296.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione is sourced from PubChem (CID 850149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).