(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

C15H20O3 — CID 132528484

IUPAC(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
SMILESC[C@@H]1CC=C[C@@]2(C)[C@]1(C)CC[C@]21C(=O)O[C@@H]2O[C@@H]21
InChIInChI=1S/C15H20O3/c1-9-5-4-6-14(3)13(9,2)7-8-15(14)10-11(17-10)18-12(15)16/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11+,13-,14+,15+/m1/s1
InChIKeyHJDDZDXAKURJLF-FWRNSZFQSA-N
MW248.32 g/mol
LogP2.66
Rot. Bonds

About (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

(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 (PubChem CID 132528484) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132528484
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(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
SMILESC[C@@H]1CC=C[C@@]2(C)[C@]1(C)CC[C@]21C(=O)O[C@@H]2O[C@@H]21
InChIInChI=1S/C15H20O3/c1-9-5-4-6-14(3)13(9,2)7-8-15(14)10-11(17-10)18-12(15)16/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11+,13-,14+,15+/m1/s1
InChIKeyHJDDZDXAKURJLF-FWRNSZFQSA-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 (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 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
(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
[(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC=C[C@@]2(C)[C@]1(C)CC[C@]21C(=O)O[C@@H]2O[C@@H]21.
What is the InChIKey of (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?
The InChIKey is HJDDZDXAKURJLF-FWRNSZFQSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-4-6-14(3)13(9,2)7-8-15(14)10-11(17-10)18-12(15)16/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11+,13-,14+,15+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 132528484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).