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

C22H32O8 — CID 22898130

IUPAC5-[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
SMILESCC1C(=O)OC(=O)C1CC(COCCC1OCCO1)C1C2CC(C(=O)O)C(C2)C1C
InChIInChI=1S/C22H32O8/c1-11-15-7-13(8-17(15)20(23)24)19(11)14(9-16-12(2)21(25)30-22(16)26)10-27-4-3-18-28-5-6-29-18/h11-19H,3-10H2,1-2H3,(H,23,24)
InChIKeyZRMOWKPZMPSVMO-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.10
Rot. Bonds9

About 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

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 (PubChem CID 22898130) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID22898130
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name5-[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
SMILESCC1C(=O)OC(=O)C1CC(COCCC1OCCO1)C1C2CC(C(=O)O)C(C2)C1C
InChIInChI=1S/C22H32O8/c1-11-15-7-13(8-17(15)20(23)24)19(11)14(9-16-12(2)21(25)30-22(16)26)10-27-4-3-18-28-5-6-29-18/h11-19H,3-10H2,1-2H3,(H,23,24)
InChIKeyZRMOWKPZMPSVMO-UHFFFAOYSA-N
XLogP2.10
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[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
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)-1-oxopropan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 22898129
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
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)propan-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)propan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 22898130) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)OC(=O)C1CC(COCCC1OCCO1)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)propan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZRMOWKPZMPSVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O8/c1-11-15-7-13(8-17(15)20(23)24)19(11)14(9-16-12(2)21(25)30-22(16)26)10-27-4-3-18-28-5-6-29-18/h11-19H,3-10H2,1-2H3,(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)propan-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)propan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 424.49 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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)propan-2-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 22898130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).