[4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate

C17H12O6 — CID 70447439

IUPAC[4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate
SMILESCOc1ccc(C(=O)c2cc3c(cc2O)C(OC(=O)O)=C3)cc1
InChIInChI=1S/C17H12O6/c1-22-11-4-2-9(3-5-11)16(19)13-6-10-7-15(23-17(20)21)12(10)8-14(13)18/h2-8,18H,1H3,(H,20,21)
InChIKeyPWOAMZBTIPVWTF-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.14
Rot. Bonds4

About [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate

[4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate (PubChem CID 70447439) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate
PubChem CID70447439
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name[4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate
SMILESCOc1ccc(C(=O)c2cc3c(cc2O)C(OC(=O)O)=C3)cc1
InChIInChI=1S/C17H12O6/c1-22-11-4-2-9(3-5-11)16(19)13-6-10-7-15(23-17(20)21)12(10)8-14(13)18/h2-8,18H,1H3,(H,20,21)
InChIKeyPWOAMZBTIPVWTF-UHFFFAOYSA-N
XLogP3.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate with MolForge

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

Launch Full Analysis

Related Compounds

[3-(3,4-dichlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate
CID 70447003
[3-(3-chlorobenzoyl)-4-hydroxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] methyl carbonate
CID 70446593
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
4-(2-hydroxy-4-methoxybenzoyl)benzoic acid
CID 22162022
(5-chloro-2-hydroxy-4-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 518799
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
(5-fluoro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone
CID 10354543
CID 172864174
CID 172864174
CID 175499515
CID 175499515
(2-hydroxy-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 13466519
2-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]acetaldehyde
CID 54363889
(2-fluoro-5-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 102282476

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate?
The IUPAC name of [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate (CID 70447439) is [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate.
What is the SMILES notation for [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate?
The canonical SMILES for [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate is COc1ccc(C(=O)c2cc3c(cc2O)C(OC(=O)O)=C3)cc1.
What is the InChIKey of [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate?
The InChIKey is PWOAMZBTIPVWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c1-22-11-4-2-9(3-5-11)16(19)13-6-10-7-15(23-17(20)21)12(10)8-14(13)18/h2-8,18H,1H3,(H,20,21).
What are the key properties of [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate?
[4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate has a molecular weight of 312.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(4-methoxybenzoyl)-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl] hydrogen carbonate is sourced from PubChem (CID 70447439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).