(3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one

C13H20O3 — CID 175664970

IUPAC(3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
SMILESC[C@H]1CC(=O)[C@@]2(C)CCC3(C[C@H]12)OCCO3
InChIInChI=1S/C13H20O3/c1-9-7-11(14)12(2)3-4-13(8-10(9)12)15-5-6-16-13/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m0/s1
InChIKeyOYPMNWMOVMKKGW-UMNHJUIQSA-N
MW224.30 g/mol
LogP2.14
Rot. Bonds

About (3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one

(3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one (PubChem CID 175664970) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one.

Molecular Properties

Compound Name(3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
PubChem CID175664970
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
SMILESC[C@H]1CC(=O)[C@@]2(C)CCC3(C[C@H]12)OCCO3
InChIInChI=1S/C13H20O3/c1-9-7-11(14)12(2)3-4-13(8-10(9)12)15-5-6-16-13/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m0/s1
InChIKeyOYPMNWMOVMKKGW-UMNHJUIQSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
The IUPAC name of (3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one (CID 175664970) is (3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one.
What is the SMILES notation for (3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
The canonical SMILES for (3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one is C[C@H]1CC(=O)[C@@]2(C)CCC3(C[C@H]12)OCCO3.
What is the InChIKey of (3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
The InChIKey is OYPMNWMOVMKKGW-UMNHJUIQSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-7-11(14)12(2)3-4-13(8-10(9)12)15-5-6-16-13/h9-10H,3-8H2,1-2H3/t9-,10+,12-/m0/s1.
What are the key properties of (3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
(3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one has a molecular weight of 224.30 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3'aR,7'aS)-3',7'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one is sourced from PubChem (CID 175664970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).