(1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one

C15H22O3 — CID 135038637

IUPAC(1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
SMILESC[C@H]1CC[C@]2(C)[C@@H](C)[C@@]3(C[C@]12C)C(=O)O[C@@H]1O[C@@H]13
InChIInChI=1S/C15H22O3/c1-8-5-6-13(3)9(2)15(7-14(8,13)4)10-11(17-10)18-12(15)16/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11-,13+,14+,15+/m0/s1
InChIKeyHAOKVWMBCLCRQJ-OWBKAPBLSA-N
MW250.34 g/mol
LogP2.74
Rot. Bonds

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

(1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one (PubChem CID 135038637) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one.

Molecular Properties

Compound Name(1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
PubChem CID135038637
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
SMILESC[C@H]1CC[C@]2(C)[C@@H](C)[C@@]3(C[C@]12C)C(=O)O[C@@H]1O[C@@H]13
InChIInChI=1S/C15H22O3/c1-8-5-6-13(3)9(2)15(7-14(8,13)4)10-11(17-10)18-12(15)16/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11-,13+,14+,15+/m0/s1
InChIKeyHAOKVWMBCLCRQJ-OWBKAPBLSA-N
XLogP2.74
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,1'R,3aS,4S,5S,5'S,6aS)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 21725595
(1R,1'R,2'R,4R,5S,5'S,6'S)-2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione
CID 15381655
(1R,1'S,3aS,4S,5S,5'R,6aS)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 15767948
(1R,1'R,3aS,4S,5R,5'S,6aS)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 162977517
[(1S,1'R,2R,3S,3aS,5R,5'S,6S,6aS)-2-methoxy-3,3a,6,6a-tetramethyl-3'-oxospiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-1-yl] acetate
CID 135010833
1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one
CID 73824970
2',5'-Dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione
CID 162932785
5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one
CID 162951664
(1R,3'aR,4R,5S,7'S,7'aR)-5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one
CID 162951665

Frequently Asked Questions

What is the IUPAC name of (1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one?
The IUPAC name of (1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one (CID 135038637) is (1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one.
What is the SMILES notation for (1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one?
The canonical SMILES for (1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one is C[C@H]1CC[C@]2(C)[C@@H](C)[C@@]3(C[C@]12C)C(=O)O[C@@H]1O[C@@H]13.
What is the InChIKey of (1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one?
The InChIKey is HAOKVWMBCLCRQJ-OWBKAPBLSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-5-6-13(3)9(2)15(7-14(8,13)4)10-11(17-10)18-12(15)16/h8-11H,5-7H2,1-4H3/t8-,9+,10-,11-,13+,14+,15+/m0/s1.
What are the key properties of (1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one?
(1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one has a molecular weight of 250.34 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S,3aR,4R,5R,5'R,6aR)-1,3a,4,6a-tetramethylspiro[2,3,4,6-tetrahydro-1H-pentalene-5,4'-2,6-dioxabicyclo[3.1.0]hexane]-3'-one is sourced from PubChem (CID 135038637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).