methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate

C13H16O4 — CID 90675077

IUPACmethyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CCC[C@H]2C(=C)C(=O)O[C@H]12
InChIInChI=1S/C13H16O4/c1-7(12(14)16-3)9-5-4-6-10-8(2)13(15)17-11(9)10/h9-11H,1-2,4-6H2,3H3/t9-,10+,11-/m1/s1
InChIKeyVJCUJFIQUSYROD-OUAUKWLOSA-N
MW236.27 g/mol
LogP1.61
Rot. Bonds2

About methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate

methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate (PubChem CID 90675077) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
PubChem CID90675077
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CCC[C@H]2C(=C)C(=O)O[C@H]12
InChIInChI=1S/C13H16O4/c1-7(12(14)16-3)9-5-4-6-10-8(2)13(15)17-11(9)10/h9-11H,1-2,4-6H2,3H3/t9-,10+,11-/m1/s1
InChIKeyVJCUJFIQUSYROD-OUAUKWLOSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate (CID 90675077) is methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate is C=C(C(=O)OC)[C@H]1CCC[C@H]2C(=C)C(=O)O[C@H]12.
What is the InChIKey of methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate?
The InChIKey is VJCUJFIQUSYROD-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H16O4/c1-7(12(14)16-3)9-5-4-6-10-8(2)13(15)17-11(9)10/h9-11H,1-2,4-6H2,3H3/t9-,10+,11-/m1/s1.
What are the key properties of methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate?
methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,7R,7aS)-3-methylidene-2-oxo-3a,4,5,6,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate is sourced from PubChem (CID 90675077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).