(1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one

C15H20O3 — CID 15884892

IUPAC(1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
SMILESCC1=C[C@@H]2C[C@@]3(C(=O)O[C@@H]4O[C@@H]43)C(C)(C)[C@@H]2CC1
InChIInChI=1S/C15H20O3/c1-8-4-5-10-9(6-8)7-15(14(10,2)3)11-12(17-11)18-13(15)16/h6,9-12H,4-5,7H2,1-3H3/t9-,10-,11+,12+,15-/m1/s1
InChIKeyZBRIBJZHIFOMAV-VUABOHJTSA-N
MW248.32 g/mol
LogP2.66
Rot. Bonds

About (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one

(1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one (PubChem CID 15884892) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one.

Molecular Properties

Compound Name(1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
PubChem CID15884892
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
SMILESCC1=C[C@@H]2C[C@@]3(C(=O)O[C@@H]4O[C@@H]43)C(C)(C)[C@@H]2CC1
InChIInChI=1S/C15H20O3/c1-8-4-5-10-9(6-8)7-15(14(10,2)3)11-12(17-11)18-13(15)16/h6,9-12H,4-5,7H2,1-3H3/t9-,10-,11+,12+,15-/m1/s1
InChIKeyZBRIBJZHIFOMAV-VUABOHJTSA-N
XLogP2.66
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one with MolForge

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Related Compounds

Spirotubipolide
CID 44576226
[(1S,1'S,4S,5R,7'S,7'aR)-5,7',7'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,5,6,7-tetrahydro-1H-indene]-1'-yl] 2-methylbutanoate
CID 15381917
(1S,3'aS,4R,5R,7'aR)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
CID 122388613
(+)-Palmosalide C
CID 10955901
[(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate
CID 23426587
[(1S,1'S,4S,5R,7'S,7'aR)-5,7',7'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,5,6,7-tetrahydro-1H-indene]-1'-yl] (2R)-2-methylbutanoate
CID 162843890
(1'S,3S,3aS,5'R,7R,7aR)-3a,7,7a-trimethylspiro[1,2,6,7-tetrahydroindene-3,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 132528484
Spiro(6-t-butyl-2-methyl-1,3-dioxan-4-one)5.2'(bicyclo[2.2.1]hept-5'-ene)
CID 548768
Spiro-2'(bicyclo[2.2.1]hept-5-ene)-5-(1,3-dioxan-4-one), 2-t-butyl-6-methyl-, (2R,6R)-
CID 548809
3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one
CID 14634296
(1S,5R)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
CID 23425516
Methyl 2-(1,3-dioxolan-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70143660

Frequently Asked Questions

What is the IUPAC name of (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one?
The IUPAC name of (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one (CID 15884892) is (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one.
What is the SMILES notation for (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one?
The canonical SMILES for (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one is CC1=C[C@@H]2C[C@@]3(C(=O)O[C@@H]4O[C@@H]43)C(C)(C)[C@@H]2CC1.
What is the InChIKey of (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one?
The InChIKey is ZBRIBJZHIFOMAV-VUABOHJTSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-5-10-9(6-8)7-15(14(10,2)3)11-12(17-11)18-13(15)16/h6,9-12H,4-5,7H2,1-3H3/t9-,10-,11+,12+,15-/m1/s1.
What are the key properties of (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one?
(1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one has a molecular weight of 248.32 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'aR,4R,5R,7'aS)-3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one is sourced from PubChem (CID 15884892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).