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

C13H18O3 — CID 15857892

IUPAC(7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one
SMILESC[C@@H]1C2(CCC3=CC(=O)C[C@]31C)OCCO2
InChIInChI=1S/C13H18O3/c1-9-12(2)8-11(14)7-10(12)3-4-13(9)15-5-6-16-13/h7,9H,3-6,8H2,1-2H3/t9-,12-/m0/s1
InChIKeyKCUYTVFUNYAQKD-CABZTGNLSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds

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

(7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one (PubChem CID 15857892) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one.

Molecular Properties

Compound Name(7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one
PubChem CID15857892
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one
SMILESC[C@@H]1C2(CCC3=CC(=O)C[C@]31C)OCCO2
InChIInChI=1S/C13H18O3/c1-9-12(2)8-11(14)7-10(12)3-4-13(9)15-5-6-16-13/h7,9H,3-6,8H2,1-2H3/t9-,12-/m0/s1
InChIKeyKCUYTVFUNYAQKD-CABZTGNLSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
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

Analyze (7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one with MolForge

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Related Compounds

(3'E,3'aS,7'aS)-3'-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-2'-one
CID 44448336
5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
7'a-Methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
CID 13033855
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
7'a-Prop-2-enylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one
CID 359514
(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one
CID 53248001
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857
2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 11118947

Frequently Asked Questions

What is the IUPAC name of (7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one?
The IUPAC name of (7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one (CID 15857892) is (7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one.
What is the SMILES notation for (7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one?
The canonical SMILES for (7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one is C[C@@H]1C2(CCC3=CC(=O)C[C@]31C)OCCO2.
What is the InChIKey of (7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one?
The InChIKey is KCUYTVFUNYAQKD-CABZTGNLSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-12(2)8-11(14)7-10(12)3-4-13(9)15-5-6-16-13/h7,9H,3-6,8H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one?
(7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one has a molecular weight of 222.28 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7'S,7'aS)-7',7'a-dimethylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one is sourced from PubChem (CID 15857892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).