(3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one

C12H16O4 — CID 102404939

IUPAC(3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one
SMILESCC1(C)O[C@H]2C=C[C@]3(CCC(=O)O3)C[C@H]2O1
InChIInChI=1S/C12H16O4/c1-11(2)14-8-3-5-12(7-9(8)15-11)6-4-10(13)16-12/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,12-/m0/s1
InChIKeyUVIDWXOJFPYPEM-SBMIAAHKSA-N
MW224.26 g/mol
LogP1.54
Rot. Bonds

About (3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one

(3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one (PubChem CID 102404939) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one
PubChem CID102404939
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one
SMILESCC1(C)O[C@H]2C=C[C@]3(CCC(=O)O3)C[C@H]2O1
InChIInChI=1S/C12H16O4/c1-11(2)14-8-3-5-12(7-9(8)15-11)6-4-10(13)16-12/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,12-/m0/s1
InChIKeyUVIDWXOJFPYPEM-SBMIAAHKSA-N
XLogP1.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.54
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 (3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one?
The IUPAC name of (3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one (CID 102404939) is (3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one.
What is the SMILES notation for (3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one?
The canonical SMILES for (3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one is CC1(C)O[C@H]2C=C[C@]3(CCC(=O)O3)C[C@H]2O1.
What is the InChIKey of (3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one?
The InChIKey is UVIDWXOJFPYPEM-SBMIAAHKSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(2)14-8-3-5-12(7-9(8)15-11)6-4-10(13)16-12/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,12-/m0/s1.
What are the key properties of (3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one?
(3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one has a molecular weight of 224.26 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-2,2-dimethylspiro[4,7a-dihydro-3aH-1,3-benzodioxole-5,5'-oxolane]-2'-one is sourced from PubChem (CID 102404939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).