[(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

C20H28O5 — CID 15381917

IUPAC[(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
SMILESCCC(C)C(=O)O[C@H]1[C@@]2(C)C(=CCC[C@@H]2C)C[C@]12C(=O)O[C@@H]1O[C@@]12C
InChIInChI=1S/C20H28O5/c1-6-11(2)14(21)23-15-18(4)12(3)8-7-9-13(18)10-20(15)16(22)24-17-19(20,5)25-17/h9,11-12,15,17H,6-8,10H2,1-5H3/t11?,12-,15-,17+,18+,19-,20+/m0/s1
InChIKeyGFRCWBWTGYONQL-IDSDPOEMSA-N
MW348.44 g/mol
LogP3.37
Rot. Bonds3

About [(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

[(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 (PubChem CID 15381917) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID15381917
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(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
SMILESCCC(C)C(=O)O[C@H]1[C@@]2(C)C(=CCC[C@@H]2C)C[C@]12C(=O)O[C@@H]1O[C@@]12C
InChIInChI=1S/C20H28O5/c1-6-11(2)14(21)23-15-18(4)12(3)8-7-9-13(18)10-20(15)16(22)24-17-19(20,5)25-17/h9,11-12,15,17H,6-8,10H2,1-5H3/t11?,12-,15-,17+,18+,19-,20+/m0/s1
InChIKeyGFRCWBWTGYONQL-IDSDPOEMSA-N
XLogP3.37
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Spirotubipolide
CID 44576226
(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
(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
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
(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 13874243
(1'S,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 25018970
3',3',6'-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3a,4,5,7a-tetrahydro-1H-indene]-3-one
CID 74051529

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)C(=O)O[C@H]1[C@@]2(C)C(=CCC[C@@H]2C)C[C@]12C(=O)O[C@@H]1O[C@@]12C.
What is the InChIKey of [(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?
The InChIKey is GFRCWBWTGYONQL-IDSDPOEMSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-11(2)14(21)23-15-18(4)12(3)8-7-9-13(18)10-20(15)16(22)24-17-19(20,5)25-17/h9,11-12,15,17H,6-8,10H2,1-5H3/t11?,12-,15-,17+,18+,19-,20+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 348.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 15381917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).