dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate

C15H14O6 — CID 89472196

IUPACdimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1OC(=O)C[C@@]1(C(=O)OC)C2
InChIInChI=1S/C15H14O6/c1-19-13(17)8-3-4-9-6-15(14(18)20-2)7-11(16)21-12(15)10(9)5-8/h3-5,12H,6-7H2,1-2H3/t12-,15+/m1/s1
InChIKeyLCKXZWDMHTXZSP-DOMZBBRYSA-N
MW290.27 g/mol
LogP1.18
Rot. Bonds2

About dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate

dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate (PubChem CID 89472196) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate
PubChem CID89472196
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Namedimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H]1OC(=O)C[C@@]1(C(=O)OC)C2
InChIInChI=1S/C15H14O6/c1-19-13(17)8-3-4-9-6-15(14(18)20-2)7-11(16)21-12(15)10(9)5-8/h3-5,12H,6-7H2,1-2H3/t12-,15+/m1/s1
InChIKeyLCKXZWDMHTXZSP-DOMZBBRYSA-N
XLogP1.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate?
The IUPAC name of dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate (CID 89472196) is dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate?
The canonical SMILES for dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate is COC(=O)c1ccc2c(c1)[C@H]1OC(=O)C[C@@]1(C(=O)OC)C2.
What is the InChIKey of dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate?
The InChIKey is LCKXZWDMHTXZSP-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H14O6/c1-19-13(17)8-3-4-9-6-15(14(18)20-2)7-11(16)21-12(15)10(9)5-8/h3-5,12H,6-7H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate?
dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate has a molecular weight of 290.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,8bR)-2-oxo-4,8b-dihydro-3H-indeno[1,2-b]furan-3a,7-dicarboxylate is sourced from PubChem (CID 89472196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).