(3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one

C12H16O3 — CID 62706297

IUPAC(3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one
SMILESC[C@]12CCC3(C[C@@H]1C=CC2=O)OCCO3
InChIInChI=1S/C12H16O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h2-3,9H,4-8H2,1H3/t9-,11-/m0/s1
InChIKeyLVRRAZFWGJRIQI-ONGXEEELSA-N
MW208.26 g/mol
LogP1.67
Rot. Bonds

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

(3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one (PubChem CID 62706297) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one.

Molecular Properties

Compound Name(3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one
PubChem CID62706297
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one
SMILESC[C@]12CCC3(C[C@@H]1C=CC2=O)OCCO3
InChIInChI=1S/C12H16O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h2-3,9H,4-8H2,1H3/t9-,11-/m0/s1
InChIKeyLVRRAZFWGJRIQI-ONGXEEELSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one?
The IUPAC name of (3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one (CID 62706297) is (3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one.
What is the SMILES notation for (3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one?
The canonical SMILES for (3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one is C[C@]12CCC3(C[C@@H]1C=CC2=O)OCCO3.
What is the InChIKey of (3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one?
The InChIKey is LVRRAZFWGJRIQI-ONGXEEELSA-N. The full InChI is InChI=1S/C12H16O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h2-3,9H,4-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one?
(3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one has a molecular weight of 208.26 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one is sourced from PubChem (CID 62706297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).