(1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione

C17H26O4 — CID 134946542

IUPAC(1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione
SMILESCCC[C@H]1CC2(C(=O)OC(C)(C)OC2=O)C2CCCCC21
InChIInChI=1S/C17H26O4/c1-4-7-11-10-17(13-9-6-5-8-12(11)13)14(18)20-16(2,3)21-15(17)19/h11-13H,4-10H2,1-3H3/t11-,12?,13?/m0/s1
InChIKeyYEAMVKAFJUHMAK-HIFPTAJRSA-N
MW294.39 g/mol
LogP3.44
Rot. Bonds2

About (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione

(1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione (PubChem CID 134946542) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione.

Molecular Properties

Compound Name(1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione
PubChem CID134946542
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione
SMILESCCC[C@H]1CC2(C(=O)OC(C)(C)OC2=O)C2CCCCC21
InChIInChI=1S/C17H26O4/c1-4-7-11-10-17(13-9-6-5-8-12(11)13)14(18)20-16(2,3)21-15(17)19/h11-13H,4-10H2,1-3H3/t11-,12?,13?/m0/s1
InChIKeyYEAMVKAFJUHMAK-HIFPTAJRSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione?
The IUPAC name of (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione (CID 134946542) is (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione.
What is the SMILES notation for (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione?
The canonical SMILES for (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione is CCC[C@H]1CC2(C(=O)OC(C)(C)OC2=O)C2CCCCC21.
What is the InChIKey of (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione?
The InChIKey is YEAMVKAFJUHMAK-HIFPTAJRSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-7-11-10-17(13-9-6-5-8-12(11)13)14(18)20-16(2,3)21-15(17)19/h11-13H,4-10H2,1-3H3/t11-,12?,13?/m0/s1.
What are the key properties of (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione?
(1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione has a molecular weight of 294.39 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione is sourced from PubChem (CID 134946542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).