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

C22H30O9 — CID 22898129

IUPAC5-[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
SMILESCC1C(=O)OC(=O)C1CC(C(=O)OCCC1OCCO1)C1C2CC(C(=O)O)C(C2)C1C
InChIInChI=1S/C22H30O9/c1-10-13-7-12(8-15(13)19(23)24)18(10)16(9-14-11(2)20(25)31-22(14)27)21(26)30-4-3-17-28-5-6-29-17/h10-18H,3-9H2,1-2H3,(H,23,24)
InChIKeyZSNMOSMHUXNACK-UHFFFAOYSA-N
MW438.47 g/mol
LogP1.63
Rot. Bonds8

About 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

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 (PubChem CID 22898129) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID22898129
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name5-[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
SMILESCC1C(=O)OC(=O)C1CC(C(=O)OCCC1OCCO1)C1C2CC(C(=O)O)C(C2)C1C
InChIInChI=1S/C22H30O9/c1-10-13-7-12(8-15(13)19(23)24)18(10)16(9-14-11(2)20(25)31-22(14)27)21(26)30-4-3-17-28-5-6-29-17/h10-18H,3-9H2,1-2H3,(H,23,24)
InChIKeyZSNMOSMHUXNACK-UHFFFAOYSA-N
XLogP1.63
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.63
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-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 with MolForge

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Related Compounds

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-[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
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
Oxan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
CID 23531128
Methane;oxan-2-yl 2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
CID 158533232
Methane;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 161838331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)OC(=O)C1CC(C(=O)OCCC1OCCO1)C1C2CC(C(=O)O)C(C2)C1C.
What is the InChIKey of 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?
The InChIKey is ZSNMOSMHUXNACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O9/c1-10-13-7-12(8-15(13)19(23)24)18(10)16(9-14-11(2)20(25)31-22(14)27)21(26)30-4-3-17-28-5-6-29-17/h10-18H,3-9H2,1-2H3,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 438.47 g/mol, XLogP of 1.63, 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-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 is sourced from PubChem (CID 22898129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).