dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate

C16H22O7 — CID 134907744

IUPACdimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate
SMILESCOC(=O)CC1CC(C(=O)OC)(C(=O)OC)C2CCC(=O)C12C
InChIInChI=1S/C16H22O7/c1-15-9(7-12(18)21-2)8-16(13(19)22-3,14(20)23-4)10(15)5-6-11(15)17/h9-10H,5-8H2,1-4H3
InChIKeyKQQKTAZAQOKODR-UHFFFAOYSA-N
MW326.35 g/mol
LogP0.89
Rot. Bonds4

About dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate

dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate (PubChem CID 134907744) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate
PubChem CID134907744
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Namedimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate
SMILESCOC(=O)CC1CC(C(=O)OC)(C(=O)OC)C2CCC(=O)C12C
InChIInChI=1S/C16H22O7/c1-15-9(7-12(18)21-2)8-16(13(19)22-3,14(20)23-4)10(15)5-6-11(15)17/h9-10H,5-8H2,1-4H3
InChIKeyKQQKTAZAQOKODR-UHFFFAOYSA-N
XLogP0.89
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.89
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate (CID 134907744) is dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate is COC(=O)CC1CC(C(=O)OC)(C(=O)OC)C2CCC(=O)C12C.
What is the InChIKey of dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate?
The InChIKey is KQQKTAZAQOKODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-15-9(7-12(18)21-2)8-16(13(19)22-3,14(20)23-4)10(15)5-6-11(15)17/h9-10H,5-8H2,1-4H3.
What are the key properties of dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate?
dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate has a molecular weight of 326.35 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-3,5,6,6a-tetrahydro-2H-pentalene-1,1-dicarboxylate is sourced from PubChem (CID 134907744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).