5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C23H32O9 — CID 22898128

IUPAC5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(=O)OC(=O)C1CC(C(=O)OCCC1OCCCO1)C1C2CC(C(=O)O)C(C2)C1C
InChIInChI=1S/C23H32O9/c1-11-14-8-13(9-16(14)20(24)25)19(11)17(10-15-12(2)21(26)32-23(15)28)22(27)31-7-4-18-29-5-3-6-30-18/h11-19H,3-10H2,1-2H3,(H,24,25)
InChIKeyAROQTEXSVCLGLS-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.02
Rot. Bonds8

About 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 22898128) has the molecular formula C23H32O9 and a molecular weight of 452.50 g/mol. Its IUPAC name is 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID22898128
Molecular FormulaC23H32O9
Molecular Weight452.50 g/mol
Exact Mass452.20
IUPAC Name5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(=O)OC(=O)C1CC(C(=O)OCCC1OCCCO1)C1C2CC(C(=O)O)C(C2)C1C
InChIInChI=1S/C23H32O9/c1-11-14-8-13(9-16(14)20(24)25)19(11)17(10-15-12(2)21(26)32-23(15)28)22(27)31-7-4-18-29-5-3-6-30-18/h11-19H,3-10H2,1-2H3,(H,24,25)
InChIKeyAROQTEXSVCLGLS-UHFFFAOYSA-N
XLogP2.02
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

Bis(methoxymethyl) 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20675726
Methyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20695919
5-[6-[2-(1,3-Dioxolan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 20700781
3-[6-(Diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid
CID 20707334
3-[6-(Dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid
CID 20707335
5-[6-(Diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 20707336
5-[6-(Diethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 20707339
5-[6-[2-(1,3-Dioxan-2-yl)ethoxymethyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 21343814
2-(1,3-Dioxan-2-yl)ethyl 2-[5-(1-hydroxyethenyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methyl-2,5-dioxooxolan-3-yl)propanoate
CID 22898114
5-[1-[2-(1,3-Dioxolan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 22898129
5-[1-[2-(1,3-Dioxolan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)propan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 22898130
6-[4-[3-[(6-Methoxyoxan-2-yl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,5-dioxooxolan-3-yl]-5-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 23514786

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 22898128) is 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1CC(C(=O)OCCC1OCCCO1)C1C2CC(C(=O)O)C(C2)C1C.
What is the InChIKey of 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AROQTEXSVCLGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O9/c1-11-14-8-13(9-16(14)20(24)25)19(11)17(10-15-12(2)21(26)32-23(15)28)22(27)31-7-4-18-29-5-3-6-30-18/h11-19H,3-10H2,1-2H3,(H,24,25).
What are the key properties of 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 452.50 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-methyl-2,5-dioxooxolan-3-yl)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 22898128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).