Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate

C20H30O7 — CID 89639156

IUPACmethyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCC1C2CC(C1C3C(C(=O)OC3=O)C)C(C2)(CCC(=O)OC)COCOC
InChIInChI=1S/C20H30O7/c1-11-13-7-14(16(11)17-12(2)18(22)27-19(17)23)20(8-13,9-26-10-24-3)6-5-15(21)25-4/h11-14,16-17H,5-10H2,1-4H3
InChIKeyKDAZTYLOVXMFHF-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.30
Rot. Bonds9

About Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate

Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 89639156) has the molecular formula C20H30O7 and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound NameMethyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID89639156
Molecular FormulaC20H30O7
Molecular Weight382.40 g/mol
Exact Mass382.20
IUPAC Namemethyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCC1C2CC(C1C3C(C(=O)OC3=O)C)C(C2)(CCC(=O)OC)COCOC
InChIInChI=1S/C20H30O7/c1-11-13-7-14(16(11)17-12(2)18(22)27-19(17)23)20(8-13,9-26-10-24-3)6-5-15(21)25-4/h11-14,16-17H,5-10H2,1-4H3
InChIKeyKDAZTYLOVXMFHF-UHFFFAOYSA-N
XLogP2.30
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity603

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate (CID 89639156) is methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate is CC1C2CC(C1C3C(C(=O)OC3=O)C)C(C2)(CCC(=O)OC)COCOC.
What is the InChIKey of Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is KDAZTYLOVXMFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O7/c1-11-13-7-14(16(11)17-12(2)18(22)27-19(17)23)20(8-13,9-26-10-24-3)6-5-15(21)25-4/h11-14,16-17H,5-10H2,1-4H3.
What are the key properties of Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate?
Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 382.40 g/mol, XLogP of 2.30, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-[2-(methoxymethoxymethyl)-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 89639156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).