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

C23H32O7 — CID 22982300

IUPACmethyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate
SMILESCOC(=O)C(C)(CC1C(=O)OCCC1C)C1C(=O)OC(=O)C1C1C2CCC(C2)C1C
InChIInChI=1S/C23H32O7/c1-11-7-8-29-19(24)15(11)10-23(3,22(27)28-4)18-17(20(25)30-21(18)26)16-12(2)13-5-6-14(16)9-13/h11-18H,5-10H2,1-4H3
InChIKeyGBOATFFHMCMYGE-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.75
Rot. Bonds5

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

methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate (PubChem CID 22982300) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate
PubChem CID22982300
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Namemethyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate
SMILESCOC(=O)C(C)(CC1C(=O)OCCC1C)C1C(=O)OC(=O)C1C1C2CCC(C2)C1C
InChIInChI=1S/C23H32O7/c1-11-7-8-29-19(24)15(11)10-23(3,22(27)28-4)18-17(20(25)30-21(18)26)16-12(2)13-5-6-14(16)9-13/h11-18H,5-10H2,1-4H3
InChIKeyGBOATFFHMCMYGE-UHFFFAOYSA-N
XLogP2.75
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

Diethyl tricyclo[3.2.1.02,4]octane-2,4-dicarboxylate
CID 372438
Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
Methane;1,1,1-trifluoropropan-2-yl 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 161645521
Tetramethyl 1-methylbicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 14228082
Bis(methoxymethyl) 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20675726
Dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20678190
Methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate
CID 20680047
Methyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20695919
(3,3-Dimethyl-5-oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736074
(1-Methylcyclohexyl) 2-methyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 20758414
Tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-(10-methyl-1,4,7-trioxacycloundec-9-yl)-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20818191
Tert-butyl 5-(4-methyl-2,5-dioxooxolan-3-yl)-6-[2-methyl-2-(10-methyl-8,11-dioxo-1,4,7-trioxacycloundec-9-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20818192

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate?
The IUPAC name of methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate (CID 22982300) is methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate?
The canonical SMILES for methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate is COC(=O)C(C)(CC1C(=O)OCCC1C)C1C(=O)OC(=O)C1C1C2CCC(C2)C1C.
What is the InChIKey of methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate?
The InChIKey is GBOATFFHMCMYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O7/c1-11-7-8-29-19(24)15(11)10-23(3,22(27)28-4)18-17(20(25)30-21(18)26)16-12(2)13-5-6-14(16)9-13/h11-18H,5-10H2,1-4H3.
What are the key properties of methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate?
methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate has a molecular weight of 420.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-3-(4-methyl-2-oxooxan-3-yl)propanoate is sourced from PubChem (CID 22982300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).