methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate

C14H18O6 — CID 155431918

IUPACmethyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
SMILESC=C(C)C(=O)OC1OC(=O)C2C1CC(C)C2C(=O)OC
InChIInChI=1S/C14H18O6/c1-6(2)11(15)19-14-8-5-7(3)9(12(16)18-4)10(8)13(17)20-14/h7-10,14H,1,5H2,2-4H3
InChIKeyTXVIKOHBYBXHOP-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.05
Rot. Bonds3

About methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate

methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate (PubChem CID 155431918) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
PubChem CID155431918
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namemethyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
SMILESC=C(C)C(=O)OC1OC(=O)C2C1CC(C)C2C(=O)OC
InChIInChI=1S/C14H18O6/c1-6(2)11(15)19-14-8-5-7(3)9(12(16)18-4)10(8)13(17)20-14/h7-10,14H,1,5H2,2-4H3
InChIKeyTXVIKOHBYBXHOP-UHFFFAOYSA-N
XLogP1.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate (CID 155431918) is methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate is C=C(C)C(=O)OC1OC(=O)C2C1CC(C)C2C(=O)OC.
What is the InChIKey of methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
The InChIKey is TXVIKOHBYBXHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-6(2)11(15)19-14-8-5-7(3)9(12(16)18-4)10(8)13(17)20-14/h7-10,14H,1,5H2,2-4H3.
What are the key properties of methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate has a molecular weight of 282.29 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate is sourced from PubChem (CID 155431918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).