(3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one

C18H29N3O3 — CID 101063444

IUPAC(3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
SMILESCC[C@]12CCC(=O)[C@H]1[C@H](CCN=[N+]=[N-])C1(CC2)OCC(C)(C)CO1
InChIInChI=1S/C18H29N3O3/c1-4-17-7-5-14(22)15(17)13(6-10-20-21-19)18(9-8-17)23-11-16(2,3)12-24-18/h13,15H,4-12H2,1-3H3/t13-,15+,17+/m0/s1
InChIKeyUTDPNYTZQWOCTD-YSVLISHTSA-N
MW335.45 g/mol
LogP4.24
Rot. Bonds4

About (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one

(3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one (PubChem CID 101063444) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one.

Molecular Properties

Compound Name(3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
PubChem CID101063444
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
SMILESCC[C@]12CCC(=O)[C@H]1[C@H](CCN=[N+]=[N-])C1(CC2)OCC(C)(C)CO1
InChIInChI=1S/C18H29N3O3/c1-4-17-7-5-14(22)15(17)13(6-10-20-21-19)18(9-8-17)23-11-16(2,3)12-24-18/h13,15H,4-12H2,1-3H3/t13-,15+,17+/m0/s1
InChIKeyUTDPNYTZQWOCTD-YSVLISHTSA-N
XLogP4.24
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one with MolForge

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Related Compounds

6-(hydroxymethyl)-5-methylbicyclo[3.1.0]hexan-2-one
CID 573500
2-azido-5,5-dimethylcyclohexane-1,3-dione
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6-ethylbicyclo[4.2.0]octan-2-one
CID 130036678
2,2-diethyl-5,5-dimethyl-1,3-dioxane
CID 15146979
(1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one
CID 10490127
(4R)-4-(4-azidobutyl)-2,2-dimethyl-1,3-dioxolane
CID 46868038
2-(azidomethyl)-8,8-dimethyl-1,7-dioxaspiro[4.4]nonane
CID 165438045
1-(4-azidobutyl)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methylidenecyclohexane-1-carbaldehyde
CID 91193622
7-(azidomethyl)-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonane-8,9-diol
CID 19103276
(7aR)-4-(2-azidoethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11514172
5-(azidomethyl)-4,4-dimethyloxolan-2-one
CID 151636608
2-(azidomethyl)-2,5-dimethyl-1,3-dioxane
CID 150809746

Frequently Asked Questions

What is the IUPAC name of (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one?
The IUPAC name of (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one (CID 101063444) is (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one.
What is the SMILES notation for (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one?
The canonical SMILES for (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one is CC[C@]12CCC(=O)[C@H]1[C@H](CCN=[N+]=[N-])C1(CC2)OCC(C)(C)CO1.
What is the InChIKey of (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one?
The InChIKey is UTDPNYTZQWOCTD-YSVLISHTSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-17-7-5-14(22)15(17)13(6-10-20-21-19)18(9-8-17)23-11-16(2,3)12-24-18/h13,15H,4-12H2,1-3H3/t13-,15+,17+/m0/s1.
What are the key properties of (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one?
(3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one has a molecular weight of 335.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,7'S,7'aS)-7'-(2-azidoethyl)-3'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one is sourced from PubChem (CID 101063444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).