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

C13H19NO3 — CID 10585952

IUPAC(3aR,9aR)-5a-hydroxy-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(O)CCCC[C@@]23C1=O
InChIInChI=1S/C13H19NO3/c1-2-7-14-8-10-9-17-13(16)6-4-3-5-12(10,13)11(14)15/h2,10,16H,1,3-9H2/t10-,12+,13?/m1/s1
InChIKeyWSVHKYYTDKQZJK-FVBASEICSA-N
MW237.30 g/mol
LogP0.91
Rot. Bonds2

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

(3aR,9aR)-5a-hydroxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one (PubChem CID 10585952) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3aR,9aR)-5a-hydroxy-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-hydroxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one
PubChem CID10585952
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3aR,9aR)-5a-hydroxy-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(O)CCCC[C@@]23C1=O
InChIInChI=1S/C13H19NO3/c1-2-7-14-8-10-9-17-13(16)6-4-3-5-12(10,13)11(14)15/h2,10,16H,1,3-9H2/t10-,12+,13?/m1/s1
InChIKeyWSVHKYYTDKQZJK-FVBASEICSA-N
XLogP0.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3aR,9aR)-5a-hydroxy-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-hydroxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one (CID 10585952) is (3aR,9aR)-5a-hydroxy-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-hydroxy-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-hydroxy-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(O)CCCC[C@@]23C1=O.
What is the InChIKey of (3aR,9aR)-5a-hydroxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one?
The InChIKey is WSVHKYYTDKQZJK-FVBASEICSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-7-14-8-10-9-17-13(16)6-4-3-5-12(10,13)11(14)15/h2,10,16H,1,3-9H2/t10-,12+,13?/m1/s1.
What are the key properties of (3aR,9aR)-5a-hydroxy-2-prop-2-enyl-3a,4,6,7,8,9-hexahydro-3H-[1]benzofuro[3,3a-c]pyrrol-1-one?
(3aR,9aR)-5a-hydroxy-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 237.30 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-5a-hydroxy-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 10585952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).