5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C24H34O7 — CID 20707337

IUPAC5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(OC)C1CC2CC1C(C1C3CC(C(=O)O)C(C3)C1C)C2C1C(=O)OC(=O)C1C
InChIInChI=1S/C24H34O7/c1-9-13-5-11(7-15(13)21(25)26)17(9)20-14-6-12(8-16(14)24(29-3)30-4)19(20)18-10(2)22(27)31-23(18)28/h9-20,24H,5-8H2,1-4H3,(H,25,26)
InChIKeyWLIFKUCOGUMDFX-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.82
Rot. Bonds6

About 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20707337) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID20707337
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(OC)C1CC2CC1C(C1C3CC(C(=O)O)C(C3)C1C)C2C1C(=O)OC(=O)C1C
InChIInChI=1S/C24H34O7/c1-9-13-5-11(7-15(13)21(25)26)17(9)20-14-6-12(8-16(14)24(29-3)30-4)19(20)18-10(2)22(27)31-23(18)28/h9-20,24H,5-8H2,1-4H3,(H,25,26)
InChIKeyWLIFKUCOGUMDFX-UHFFFAOYSA-N
XLogP2.82
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 20707337) is 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is COC(OC)C1CC2CC1C(C1C3CC(C(=O)O)C(C3)C1C)C2C1C(=O)OC(=O)C1C.
What is the InChIKey of 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WLIFKUCOGUMDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7/c1-9-13-5-11(7-15(13)21(25)26)17(9)20-14-6-12(8-16(14)24(29-3)30-4)19(20)18-10(2)22(27)31-23(18)28/h9-20,24H,5-8H2,1-4H3,(H,25,26).
What are the key properties of 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 434.53 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20707337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).