(3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one

C15H23NO3 — CID 10801650

IUPAC(3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one
SMILESC=CCN1C[C@@H]2COC3(OCC)CCCC[C@@]23C1=O
InChIInChI=1S/C15H23NO3/c1-3-9-16-10-12-11-19-15(18-4-2)8-6-5-7-14(12,15)13(16)17/h3,12H,1,4-11H2,2H3/t12-,14+,15?/m1/s1
InChIKeyGAQWVXXOPRWHCZ-JEIKQXNFSA-N
MW265.35 g/mol
LogP1.95
Rot. Bonds4

About (3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one

(3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one (PubChem CID 10801650) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one.

Molecular Properties

Compound Name(3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one
PubChem CID10801650
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one
SMILESC=CCN1C[C@@H]2COC3(OCC)CCCC[C@@]23C1=O
InChIInChI=1S/C15H23NO3/c1-3-9-16-10-12-11-19-15(18-4-2)8-6-5-7-14(12,15)13(16)17/h3,12H,1,4-11H2,2H3/t12-,14+,15?/m1/s1
InChIKeyGAQWVXXOPRWHCZ-JEIKQXNFSA-N
XLogP1.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,9aR)-5a-hydroxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one
CID 10585952

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one?
The IUPAC name of (3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one (CID 10801650) is (3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one.
What is the SMILES notation for (3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one?
The canonical SMILES for (3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one is C=CCN1C[C@@H]2COC3(OCC)CCCC[C@@]23C1=O.
What is the InChIKey of (3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one?
The InChIKey is GAQWVXXOPRWHCZ-JEIKQXNFSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-9-16-10-12-11-19-15(18-4-2)8-6-5-7-14(12,15)13(16)17/h3,12H,1,4-11H2,2H3/t12-,14+,15?/m1/s1.
What are the key properties of (3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one?
(3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one has a molecular weight of 265.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-5a-ethoxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one is sourced from PubChem (CID 10801650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).