(3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one

C15H22O4 — CID 100926774

IUPAC(3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one
SMILESCOCCC1=C[C@@H]2OC3(CCCCC3)O[C@@H]2C(=O)C1
InChIInChI=1S/C15H22O4/c1-17-8-5-11-9-12(16)14-13(10-11)18-15(19-14)6-3-2-4-7-15/h10,13-14H,2-9H2,1H3/t13-,14+/m0/s1
InChIKeyBOMZNDNSXWPRHJ-UONOGXRCSA-N
MW266.34 g/mol
LogP2.37
Rot. Bonds3

About (3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one

(3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one (PubChem CID 100926774) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one
PubChem CID100926774
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one
SMILESCOCCC1=C[C@@H]2OC3(CCCCC3)O[C@@H]2C(=O)C1
InChIInChI=1S/C15H22O4/c1-17-8-5-11-9-12(16)14-13(10-11)18-15(19-14)6-3-2-4-7-15/h10,13-14H,2-9H2,1H3/t13-,14+/m0/s1
InChIKeyBOMZNDNSXWPRHJ-UONOGXRCSA-N
XLogP2.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.37
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 (3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one (CID 100926774) is (3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one is COCCC1=C[C@@H]2OC3(CCCCC3)O[C@@H]2C(=O)C1.
What is the InChIKey of (3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one?
The InChIKey is BOMZNDNSXWPRHJ-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22O4/c1-17-8-5-11-9-12(16)14-13(10-11)18-15(19-14)6-3-2-4-7-15/h10,13-14H,2-9H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one?
(3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one has a molecular weight of 266.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-6-(2-methoxyethyl)spiro[5,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 100926774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).