methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate

C14H18O4 — CID 89472199

IUPACmethyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1C1=C(CCCCC1)C2
InChIInChI=1S/C14H18O4/c1-17-13(16)14-7-9-5-3-2-4-6-10(9)12(14)18-11(15)8-14/h12H,2-8H2,1H3/t12-,14+/m1/s1
InChIKeyUCLWQXPMBXTUNF-OCCSQVGLSA-N
MW250.29 g/mol
LogP2.13
Rot. Bonds1

About methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate

methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate (PubChem CID 89472199) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate
PubChem CID89472199
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(=O)O[C@@H]1C1=C(CCCCC1)C2
InChIInChI=1S/C14H18O4/c1-17-13(16)14-7-9-5-3-2-4-6-10(9)12(14)18-11(15)8-14/h12H,2-8H2,1H3/t12-,14+/m1/s1
InChIKeyUCLWQXPMBXTUNF-OCCSQVGLSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate?
The IUPAC name of methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate (CID 89472199) is methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate.
What is the SMILES notation for methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate?
The canonical SMILES for methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate is COC(=O)[C@@]12CC(=O)O[C@@H]1C1=C(CCCCC1)C2.
What is the InChIKey of methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate?
The InChIKey is UCLWQXPMBXTUNF-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-13(16)14-7-9-5-3-2-4-6-10(9)12(14)18-11(15)8-14/h12H,2-8H2,1H3/t12-,14+/m1/s1.
What are the key properties of methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate?
methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate is sourced from PubChem (CID 89472199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).