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

C15H20O3 — CID 10955901

IUPAC(1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one
SMILESC[C@H]1CCC=C2C[C@@]3(C[C@@]21C)C(=O)O[C@@H]1O[C@@]13C
InChIInChI=1S/C15H20O3/c1-9-5-4-6-10-7-15(8-13(9,10)2)11(16)17-12-14(15,3)18-12/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12+,13+,14-,15+/m0/s1
InChIKeyNCOLHQPGRGXHRH-XNHWVXRISA-N
MW248.32 g/mol
LogP2.80
Rot. Bonds

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

(1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one (PubChem CID 10955901) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one.

Molecular Properties

Compound Name(1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one
PubChem CID10955901
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one
SMILESC[C@H]1CCC=C2C[C@@]3(C[C@@]21C)C(=O)O[C@@H]1O[C@@]13C
InChIInChI=1S/C15H20O3/c1-9-5-4-6-10-7-15(8-13(9,10)2)11(16)17-12-14(15,3)18-12/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12+,13+,14-,15+/m0/s1
InChIKeyNCOLHQPGRGXHRH-XNHWVXRISA-N
XLogP2.80
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 ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one?
The IUPAC name of (1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one (CID 10955901) is (1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one.
What is the SMILES notation for (1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one?
The canonical SMILES for (1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one is C[C@H]1CCC=C2C[C@@]3(C[C@@]21C)C(=O)O[C@@H]1O[C@@]13C.
What is the InChIKey of (1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one?
The InChIKey is NCOLHQPGRGXHRH-XNHWVXRISA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-4-6-10-7-15(8-13(9,10)2)11(16)17-12-14(15,3)18-12/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12+,13+,14-,15+/m0/s1.
What are the key properties of (1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one?
(1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one has a molecular weight of 248.32 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'aR,4S,4'S,5R)-3'a,4',5-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,4,5,6-tetrahydro-1H-indene]-3-one is sourced from PubChem (CID 10955901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).