(3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C15H22O3 — CID 71718822

IUPAC(3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12
InChIInChI=1S/C15H22O3/c1-9-10-6-12-14(2,7-11(10)18-13(9)16)4-3-5-15(12)8-17-15/h9-12H,3-8H2,1-2H3/t9-,10+,11+,12+,14+,15-/m0/s1
InChIKeyVXIKYUAYYCGZSL-SONOJGRGSA-N
MW250.34 g/mol
LogP2.53
Rot. Bonds

About (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

(3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 71718822) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID71718822
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12
InChIInChI=1S/C15H22O3/c1-9-10-6-12-14(2,7-11(10)18-13(9)16)4-3-5-15(12)8-17-15/h9-12H,3-8H2,1-2H3/t9-,10+,11+,12+,14+,15-/m0/s1
InChIKeyVXIKYUAYYCGZSL-SONOJGRGSA-N
XLogP2.53
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 71718822) is (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12.
What is the InChIKey of (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is VXIKYUAYYCGZSL-SONOJGRGSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-10-6-12-14(2,7-11(10)18-13(9)16)4-3-5-15(12)8-17-15/h9-12H,3-8H2,1-2H3/t9-,10+,11+,12+,14+,15-/m0/s1.
What are the key properties of (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 71718822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).