(3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate

C19H28O6 — CID 101282317

IUPAC(3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate
SMILESCC(=O)OC1C(C)C(C)OC2(C(C)C3OC(=O)C2(C)C(=O)C3C)C1C
InChIInChI=1S/C19H28O6/c1-8-12(5)25-19(10(3)14(8)23-13(6)20)11(4)15-9(2)16(21)18(19,7)17(22)24-15/h8-12,14-15H,1-7H3
InChIKeyCMTSHPFXBUQFIX-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.13
Rot. Bonds1

About (3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate

(3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate (PubChem CID 101282317) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate.

Molecular Properties

Compound Name(3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate
PubChem CID101282317
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate
SMILESCC(=O)OC1C(C)C(C)OC2(C(C)C3OC(=O)C2(C)C(=O)C3C)C1C
InChIInChI=1S/C19H28O6/c1-8-12(5)25-19(10(3)14(8)23-13(6)20)11(4)15-9(2)16(21)18(19,7)17(22)24-15/h8-12,14-15H,1-7H3
InChIKeyCMTSHPFXBUQFIX-UHFFFAOYSA-N
XLogP2.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate?
The IUPAC name of (3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate (CID 101282317) is (3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate.
What is the SMILES notation for (3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate?
The canonical SMILES for (3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate is CC(=O)OC1C(C)C(C)OC2(C(C)C3OC(=O)C2(C)C(=O)C3C)C1C.
What is the InChIKey of (3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate?
The InChIKey is CMTSHPFXBUQFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-8-12(5)25-19(10(3)14(8)23-13(6)20)11(4)15-9(2)16(21)18(19,7)17(22)24-15/h8-12,14-15H,1-7H3.
What are the key properties of (3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate?
(3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate has a molecular weight of 352.43 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3',4,5',6,6',7-hexamethyl-3,8-dioxospiro[2-oxabicyclo[2.2.2]octane-5,2'-oxane]-4'-yl) acetate is sourced from PubChem (CID 101282317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).