2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

About 2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18716735) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name	2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID	18716735
Molecular Formula	C23H32O6
Molecular Weight	404.50 g/mol
Exact Mass	404.22
IUPAC Name	2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILES	CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C1C(C)C2CC(C(=O)OCCO)C1C2
InChI	InChI=1S/C23H32O6/c1-10-14-8-15(16(9-14)22(26)28-6-5-24)17(10)19-12-3-4-13(7-12)20(19)18-11(2)21(25)29-23(18)27/h10-20,24H,3-9H2,1-2H3
InChIKey	CUQUHYDMQSJLSG-UHFFFAOYSA-N
XLogP	2.43
TPSA	89.90 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18716735) is 2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C1C(C)C2CC(C(=O)OCCO)C1C2.

What is the InChIKey of 2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is CUQUHYDMQSJLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-10-14-8-15(16(9-14)22(26)28-6-5-24)17(10)19-12-3-4-13(7-12)20(19)18-11(2)21(25)29-23(18)27/h10-20,24H,3-9H2,1-2H3.

What are the key properties of 2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?

2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18716735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).