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

C12H16O3 — CID 11052846

IUPAC(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
SMILESC[C@]12CCC(=O)C=C1CCC21OCCO1
InChIInChI=1S/C12H16O3/c1-11-4-3-10(13)8-9(11)2-5-12(11)14-6-7-15-12/h8H,2-7H2,1H3/t11-/m0/s1
InChIKeyQQFYSTPPNQEHMR-NSHDSACASA-N
MW208.26 g/mol
LogP1.82
Rot. Bonds

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

(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one (PubChem CID 11052846) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one.

Molecular Properties

Compound Name(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
PubChem CID11052846
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
SMILESC[C@]12CCC(=O)C=C1CCC21OCCO1
InChIInChI=1S/C12H16O3/c1-11-4-3-10(13)8-9(11)2-5-12(11)14-6-7-15-12/h8H,2-7H2,1H3/t11-/m0/s1
InChIKeyQQFYSTPPNQEHMR-NSHDSACASA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The IUPAC name of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one (CID 11052846) is (7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one.
What is the SMILES notation for (7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The canonical SMILES for (7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one is C[C@]12CCC(=O)C=C1CCC21OCCO1.
What is the InChIKey of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
The InChIKey is QQFYSTPPNQEHMR-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O3/c1-11-4-3-10(13)8-9(11)2-5-12(11)14-6-7-15-12/h8H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one?
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one has a molecular weight of 208.26 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one is sourced from PubChem (CID 11052846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).