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

C19H28O7 — CID 20707335

IUPAC3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid
SMILESCOC(OC)C1CC2CC1C(CC(C)C(=O)O)C2C1C(=O)OC(=O)C1C
InChIInChI=1S/C19H28O7/c1-8(16(20)21)5-12-11-6-10(7-13(11)19(24-3)25-4)15(12)14-9(2)17(22)26-18(14)23/h8-15,19H,5-7H2,1-4H3,(H,20,21)
InChIKeyYFGFOOROLUJZCJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.94
Rot. Bonds7

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

3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid (PubChem CID 20707335) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid
PubChem CID20707335
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid
SMILESCOC(OC)C1CC2CC1C(CC(C)C(=O)O)C2C1C(=O)OC(=O)C1C
InChIInChI=1S/C19H28O7/c1-8(16(20)21)5-12-11-6-10(7-13(11)19(24-3)25-4)15(12)14-9(2)17(22)26-18(14)23/h8-15,19H,5-7H2,1-4H3,(H,20,21)
InChIKeyYFGFOOROLUJZCJ-UHFFFAOYSA-N
XLogP1.94
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.94
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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Related Compounds

3-[6-[2-(Ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 21362173
3-[5-[2-(Ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 23405453
3-[6-[2-(Ethoxymethoxy)-2,3,3,3-tetrafluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 140446365
(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 139091508
Ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 12800684
Ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 14254581
3-Octadecoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 18182986
3-[2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]oxolan-2-one
CID 18336225
3-[5-(Hydroxymethyl)-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 18716739
3-Methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18719535
7-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20454766
3-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one
CID 20593703

Frequently Asked Questions

What is the IUPAC name of 3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid (CID 20707335) is 3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid is COC(OC)C1CC2CC1C(CC(C)C(=O)O)C2C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid?
The InChIKey is YFGFOOROLUJZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7/c1-8(16(20)21)5-12-11-6-10(7-13(11)19(24-3)25-4)15(12)14-9(2)17(22)26-18(14)23/h8-15,19H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid?
3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid has a molecular weight of 368.43 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-methylpropanoic acid is sourced from PubChem (CID 20707335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).