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

C15H22O3 — CID 162951664

IUPAC5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one
SMILESCC1CCCC2CC3(CC12C)C(=O)OC1OC13C
InChIInChI=1S/C15H22O3/c1-9-5-4-6-10-7-15(8-13(9,10)2)11(16)17-12-14(15,3)18-12/h9-10,12H,4-8H2,1-3H3
InChIKeyZWAZKYCZTVFNCI-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.88
Rot. Bonds

About 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

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 (PubChem CID 162951664) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one
PubChem CID162951664
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5,7',7'a-trimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a,4,5,6,7-hexahydro-1H-indene]-3-one
SMILESCC1CCCC2CC3(CC12C)C(=O)OC1OC13C
InChIInChI=1S/C15H22O3/c1-9-5-4-6-10-7-15(8-13(9,10)2)11(16)17-12-14(15,3)18-12/h9-10,12H,4-8H2,1-3H3
InChIKeyZWAZKYCZTVFNCI-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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'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'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
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
[(1'R,2R,3R,3aS,5R,5'S,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate
CID 132609381
[(1'S,2S,3R,3aS,5R,5'R,5aS,9aR,9bS)-3,6,6,9a-tetramethyl-3'-oxospiro[1,3,3a,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene-2,4'-2,6-dioxabicyclo[3.1.0]hexane]-5-yl] acetate
CID 132609382
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCC2CC3(CC12C)C(=O)OC1OC13C.
What is the InChIKey of 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?
The InChIKey is ZWAZKYCZTVFNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-10-7-15(8-13(9,10)2)11(16)17-12-14(15,3)18-12/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 250.34 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162951664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).