methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate

C13H14O5 — CID 102202944

IUPACmethyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
SMILESC=C1C(=O)O[C@@]2(CCC(=O)OC)C=CC(=O)C[C@@H]12
InChIInChI=1S/C13H14O5/c1-8-10-7-9(14)3-5-13(10,18-12(8)16)6-4-11(15)17-2/h3,5,10H,1,4,6-7H2,2H3/t10-,13+/m0/s1
InChIKeyRAHGYFPTMWMJPN-GXFFZTMASA-N
MW250.25 g/mol
LogP0.94
Rot. Bonds3

About methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate

methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate (PubChem CID 102202944) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
PubChem CID102202944
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
SMILESC=C1C(=O)O[C@@]2(CCC(=O)OC)C=CC(=O)C[C@@H]12
InChIInChI=1S/C13H14O5/c1-8-10-7-9(14)3-5-13(10,18-12(8)16)6-4-11(15)17-2/h3,5,10H,1,4,6-7H2,2H3/t10-,13+/m0/s1
InChIKeyRAHGYFPTMWMJPN-GXFFZTMASA-N
XLogP0.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate with MolForge

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Related Compounds

7-methyl-3-methylidene-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]oct-6-ene-2,5-dione
CID 162790920
(3aS,7aS)-3a,7,7a-trimethyl-3-methylidene-4H-1-benzofuran-2,5-dione
CID 102452528
methyl (3aR,7aS)-3-oxo-3a,4,5,6,7,7a-hexahydroindene-1-carboxylate
CID 359517
methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate
CID 5359009
methyl 3-[(3aS,7aR)-3,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
CID 101399372
(3aS,7aS)-7a-methyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione
CID 101953821
(3aS,7aS)-7a-ethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione
CID 102202945
[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]methyl acetate
CID 102452527
ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968073
methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate
CID 135026988
[(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
CID 138982807
(3aS,7aR)-7,7a-dimethyl-3-methylidene-3a,4-dihydro-1-benzofuran-2,5-dione
CID 162400110

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate?
The IUPAC name of methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate (CID 102202944) is methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate?
The canonical SMILES for methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate is C=C1C(=O)O[C@@]2(CCC(=O)OC)C=CC(=O)C[C@@H]12.
What is the InChIKey of methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate?
The InChIKey is RAHGYFPTMWMJPN-GXFFZTMASA-N. The full InChI is InChI=1S/C13H14O5/c1-8-10-7-9(14)3-5-13(10,18-12(8)16)6-4-11(15)17-2/h3,5,10H,1,4,6-7H2,2H3/t10-,13+/m0/s1.
What are the key properties of methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate?
methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate has a molecular weight of 250.25 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate is sourced from PubChem (CID 102202944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).