dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate

C14H20O5 — CID 12012297

IUPACdimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OC(C)=C2CCCCCC21
InChIInChI=1S/C14H20O5/c1-9-10-7-5-4-6-8-11(10)14(19-9,12(15)17-2)13(16)18-3/h11H,4-8H2,1-3H3
InChIKeyFTFWIQRNDOXGMB-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.96
Rot. Bonds2

About dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate

dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate (PubChem CID 12012297) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate
PubChem CID12012297
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)OC(C)=C2CCCCCC21
InChIInChI=1S/C14H20O5/c1-9-10-7-5-4-6-8-11(10)14(19-9,12(15)17-2)13(16)18-3/h11H,4-8H2,1-3H3
InChIKeyFTFWIQRNDOXGMB-UHFFFAOYSA-N
XLogP1.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (3R)-5-methyl-3-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]-3H-furan-2,2-dicarboxylate
CID 15316027
dimethyl 3-methyl-5,6,7,7a-tetrahydro-4H-2-benzofuran-1,1-dicarboxylate
CID 12012296
dimethyl 5-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)-3H-furan-2,2-dicarboxylate
CID 21582431

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate (CID 12012297) is dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)OC(C)=C2CCCCCC21.
What is the InChIKey of dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate?
The InChIKey is FTFWIQRNDOXGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-9-10-7-5-4-6-8-11(10)14(19-9,12(15)17-2)13(16)18-3/h11H,4-8H2,1-3H3.
What are the key properties of dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate?
dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[c]furan-1,1-dicarboxylate is sourced from PubChem (CID 12012297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).