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

C23H32O11 — CID 20675726

IUPACbis(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
SMILESCOCOC(=O)C1C2CC(C1C(=O)OCOC)C(C1C(=O)OC(=O)C1C(C)(C)C(=O)OC)C2C
InChIInChI=1S/C23H32O11/c1-10-11-7-12(15(19(25)33-9-30-5)14(11)18(24)32-8-29-4)13(10)16-17(21(27)34-20(16)26)23(2,3)22(28)31-6/h10-17H,7-9H2,1-6H3
InChIKeyQRQRLYNDZGTSQP-UHFFFAOYSA-N
MW484.50 g/mol
LogP0.93
Rot. Bonds9

About 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

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 (PubChem CID 20675726) has the molecular formula C23H32O11 and a molecular weight of 484.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID20675726
Molecular FormulaC23H32O11
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Namebis(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
SMILESCOCOC(=O)C1C2CC(C1C(=O)OCOC)C(C1C(=O)OC(=O)C1C(C)(C)C(=O)OC)C2C
InChIInChI=1S/C23H32O11/c1-10-11-7-12(15(19(25)33-9-30-5)14(11)18(24)32-8-29-4)13(10)16-17(21(27)34-20(16)26)23(2,3)22(28)31-6/h10-17H,7-9H2,1-6H3
InChIKeyQRQRLYNDZGTSQP-UHFFFAOYSA-N
XLogP0.93
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Tetramethyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 14228080
Tetramethyl 1-methylbicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 14228082
Bis(methoxymethyl) 5-[4-(3,5-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20675727
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
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
Tert-butyl 2,2-dimethyl-3-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]propanoate
CID 21302000
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
3-[(3-Methyl-2-oxooxolan-3-yl)methyl]-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolane-2,5-dione
CID 22982281
Methyl 2-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2-methyl-3-(3-methyl-5-oxooxolan-2-yl)propanoate
CID 22982293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOC(=O)C1C2CC(C1C(=O)OCOC)C(C1C(=O)OC(=O)C1C(C)(C)C(=O)OC)C2C.
What is the InChIKey of 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?
The InChIKey is QRQRLYNDZGTSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O11/c1-10-11-7-12(15(19(25)33-9-30-5)14(11)18(24)32-8-29-4)13(10)16-17(21(27)34-20(16)26)23(2,3)22(28)31-6/h10-17H,7-9H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 484.50 g/mol, XLogP of 0.93, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20675726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).