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

C12H18O3 — CID 10679963

IUPAC(3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
SMILESC[C@@]12CCC(=O)C[C@H]1CCC21OCCO1
InChIInChI=1S/C12H18O3/c1-11-4-3-10(13)8-9(11)2-5-12(11)14-6-7-15-12/h9H,2-8H2,1H3/t9-,11-/m1/s1
InChIKeyASPJLFLVEGLAPQ-MWLCHTKSSA-N
MW210.27 g/mol
LogP1.90
Rot. Bonds

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

(3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one (PubChem CID 10679963) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one.

Molecular Properties

Compound Name(3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
PubChem CID10679963
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
SMILESC[C@@]12CCC(=O)C[C@H]1CCC21OCCO1
InChIInChI=1S/C12H18O3/c1-11-4-3-10(13)8-9(11)2-5-12(11)14-6-7-15-12/h9H,2-8H2,1H3/t9-,11-/m1/s1
InChIKeyASPJLFLVEGLAPQ-MWLCHTKSSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one?
The IUPAC name of (3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one (CID 10679963) is (3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one.
What is the SMILES notation for (3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one?
The canonical SMILES for (3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one is C[C@@]12CCC(=O)C[C@H]1CCC21OCCO1.
What is the InChIKey of (3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one?
The InChIKey is ASPJLFLVEGLAPQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H18O3/c1-11-4-3-10(13)8-9(11)2-5-12(11)14-6-7-15-12/h9H,2-8H2,1H3/t9-,11-/m1/s1.
What are the key properties of (3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one?
(3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one has a molecular weight of 210.27 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one is sourced from PubChem (CID 10679963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).