1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone

C13H18O3 — CID 102303113

IUPAC1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone
SMILESCC(=O)C1=CC[C@@H]2[C@H](CCC23OCCO3)C1
InChIInChI=1S/C13H18O3/c1-9(14)10-2-3-12-11(8-10)4-5-13(12)15-6-7-16-13/h2,11-12H,3-8H2,1H3/t11-,12-/m1/s1
InChIKeyQULUPNDAJVGVBY-VXGBXAGGSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds1

About 1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone

1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone (PubChem CID 102303113) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone.

Molecular Properties

Compound Name1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone
PubChem CID102303113
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone
SMILESCC(=O)C1=CC[C@@H]2[C@H](CCC23OCCO3)C1
InChIInChI=1S/C13H18O3/c1-9(14)10-2-3-12-11(8-10)4-5-13(12)15-6-7-16-13/h2,11-12H,3-8H2,1H3/t11-,12-/m1/s1
InChIKeyQULUPNDAJVGVBY-VXGBXAGGSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone?
The IUPAC name of 1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone (CID 102303113) is 1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone.
What is the SMILES notation for 1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone?
The canonical SMILES for 1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone is CC(=O)C1=CC[C@@H]2[C@H](CCC23OCCO3)C1.
What is the InChIKey of 1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone?
The InChIKey is QULUPNDAJVGVBY-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)10-2-3-12-11(8-10)4-5-13(12)15-6-7-16-13/h2,11-12H,3-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of 1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone?
1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone has a molecular weight of 222.28 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3'aR,7'aR)-spiro[1,3-dioxolane-2,1'-2,3,3a,4,7,7a-hexahydroindene]-5'-yl]ethanone is sourced from PubChem (CID 102303113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).