methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate

C14H20O6 — CID 11437571

IUPACmethyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
SMILESCOC(=O)/C=C1\C[C@]2(C(=O)OC)CCCC[C@]2(OC)O1
InChIInChI=1S/C14H20O6/c1-17-11(15)8-10-9-13(12(16)18-2)6-4-5-7-14(13,19-3)20-10/h8H,4-7,9H2,1-3H3/b10-8+/t13-,14-/m0/s1
InChIKeyBRWFPDOBTCDSGZ-DBSLZISTSA-N
MW284.31 g/mol
LogP1.54
Rot. Bonds3

About methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate

methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate (PubChem CID 11437571) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
PubChem CID11437571
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
SMILESCOC(=O)/C=C1\C[C@]2(C(=O)OC)CCCC[C@]2(OC)O1
InChIInChI=1S/C14H20O6/c1-17-11(15)8-10-9-13(12(16)18-2)6-4-5-7-14(13,19-3)20-10/h8H,4-7,9H2,1-3H3/b10-8+/t13-,14-/m0/s1
InChIKeyBRWFPDOBTCDSGZ-DBSLZISTSA-N
XLogP1.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate
CID 11482659
(6aS)-6a-methoxy-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-3a-carboxylic acid
CID 146513013
methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate
CID 5355187
methyl (2E)-2-(oxolan-2-ylidene)acetate
CID 12999931
methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
methyl (2Z)-2-(5,5-diphenyloxolan-2-ylidene)acetate
CID 10565723
methyl 1-(1-aminocyclopropyl)cyclopentane-1-carboxylate
CID 115016491
methyl (2Z)-2-(oxepan-2-ylidene)acetate
CID 13430116
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl (2Z)-2-[(5S)-5-methyloxolan-2-ylidene]acetate
CID 12012875
methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate
CID 10584475
2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate
CID 177385911

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate?
The IUPAC name of methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate (CID 11437571) is methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate.
What is the SMILES notation for methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate?
The canonical SMILES for methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate is COC(=O)/C=C1\C[C@]2(C(=O)OC)CCCC[C@]2(OC)O1.
What is the InChIKey of methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate?
The InChIKey is BRWFPDOBTCDSGZ-DBSLZISTSA-N. The full InChI is InChI=1S/C14H20O6/c1-17-11(15)8-10-9-13(12(16)18-2)6-4-5-7-14(13,19-3)20-10/h8H,4-7,9H2,1-3H3/b10-8+/t13-,14-/m0/s1.
What are the key properties of methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate?
methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate is sourced from PubChem (CID 11437571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).