methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate

C14H18O4 — CID 25149696

IUPACmethyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate
SMILESCOC(=O)C1CCC2=C(C1=O)[C@@H]1CCCC[C@@H]1O2
InChIInChI=1S/C14H18O4/c1-17-14(16)9-6-7-11-12(13(9)15)8-4-2-3-5-10(8)18-11/h8-10H,2-7H2,1H3/t8-,9?,10+/m1/s1
InChIKeyIKYSNHNXNIKMMB-FIBVVXLUSA-N
MW250.29 g/mol
LogP1.98
Rot. Bonds1

About methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate

methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate (PubChem CID 25149696) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate
PubChem CID25149696
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate
SMILESCOC(=O)C1CCC2=C(C1=O)[C@@H]1CCCC[C@@H]1O2
InChIInChI=1S/C14H18O4/c1-17-14(16)9-6-7-11-12(13(9)15)8-4-2-3-5-10(8)18-11/h8-10H,2-7H2,1H3/t8-,9?,10+/m1/s1
InChIKeyIKYSNHNXNIKMMB-FIBVVXLUSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate?
The IUPAC name of methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate (CID 25149696) is methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate.
What is the SMILES notation for methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate?
The canonical SMILES for methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate is COC(=O)C1CCC2=C(C1=O)[C@@H]1CCCC[C@@H]1O2.
What is the InChIKey of methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate?
The InChIKey is IKYSNHNXNIKMMB-FIBVVXLUSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-14(16)9-6-7-11-12(13(9)15)8-4-2-3-5-10(8)18-11/h8-10H,2-7H2,1H3/t8-,9?,10+/m1/s1.
What are the key properties of methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate?
methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aS,9aS)-1-oxo-3,4,5a,6,7,8,9,9a-octahydro-2H-dibenzofuran-2-carboxylate is sourced from PubChem (CID 25149696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).