2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid

C23H26O6 — CID 70374400

IUPAC2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
SMILESCC1(C)OCC(C(C)(C(=O)O)c2cccc3c(=O)cc(C4=CCCCC4)oc23)O1
InChIInChI=1S/C23H26O6/c1-22(2)27-13-19(29-22)23(3,21(25)26)16-11-7-10-15-17(24)12-18(28-20(15)16)14-8-5-4-6-9-14/h7-8,10-12,19H,4-6,9,13H2,1-3H3,(H,25,26)
InChIKeyQVPBDLKYQZZJMH-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.24
Rot. Bonds4

About 2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid

2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid (PubChem CID 70374400) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
PubChem CID70374400
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
SMILESCC1(C)OCC(C(C)(C(=O)O)c2cccc3c(=O)cc(C4=CCCCC4)oc23)O1
InChIInChI=1S/C23H26O6/c1-22(2)27-13-19(29-22)23(3,21(25)26)16-11-7-10-15-17(24)12-18(28-20(15)16)14-8-5-4-6-9-14/h7-8,10-12,19H,4-6,9,13H2,1-3H3,(H,25,26)
InChIKeyQVPBDLKYQZZJMH-UHFFFAOYSA-N
XLogP4.24
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid 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-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid (CID 70374400) is 2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid is CC1(C)OCC(C(C)(C(=O)O)c2cccc3c(=O)cc(C4=CCCCC4)oc23)O1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid?
The InChIKey is QVPBDLKYQZZJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-22(2)27-13-19(29-22)23(3,21(25)26)16-11-7-10-15-17(24)12-18(28-20(15)16)14-8-5-4-6-9-14/h7-8,10-12,19H,4-6,9,13H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid?
2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)-4-oxochromen-8-yl]-2-(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid is sourced from PubChem (CID 70374400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).