[7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C28H40O8 — CID 91563922

IUPAC[7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(=O)OCC12CC3(C)C(=O)OC(C1C)C3(COC(C)=O)C2.CC1C2OC(=O)C3(C)C2CC1(C)C3C
InChIInChI=1S/C16H22O6.C12H18O2/c1-9-12-16(8-21-11(3)18)6-15(9,7-20-10(2)17)5-14(16,4)13(19)22-12;1-6-9-8-5-11(6,3)7(2)12(8,4)10(13)14-9/h9,12H,5-8H2,1-4H3;6-9H,5H2,1-4H3
InChIKeyVOYDBBMEAPWFPE-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.69
Rot. Bonds4

About [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

[7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 91563922) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name[7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID91563922
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name[7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(=O)OCC12CC3(C)C(=O)OC(C1C)C3(COC(C)=O)C2.CC1C2OC(=O)C3(C)C2CC1(C)C3C
InChIInChI=1S/C16H22O6.C12H18O2/c1-9-12-16(8-21-11(3)18)6-15(9,7-20-10(2)17)5-14(16,4)13(19)22-12;1-6-9-8-5-11(6,3)7(2)12(8,4)10(13)14-9/h9,12H,5-8H2,1-4H3;6-9H,5H2,1-4H3
InChIKeyVOYDBBMEAPWFPE-UHFFFAOYSA-N
XLogP3.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 91563922) is [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC(=O)OCC12CC3(C)C(=O)OC(C1C)C3(COC(C)=O)C2.CC1C2OC(=O)C3(C)C2CC1(C)C3C.
What is the InChIKey of [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is VOYDBBMEAPWFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6.C12H18O2/c1-9-12-16(8-21-11(3)18)6-15(9,7-20-10(2)17)5-14(16,4)13(19)22-12;1-6-9-8-5-11(6,3)7(2)12(8,4)10(13)14-9/h9,12H,5-8H2,1-4H3;6-9H,5H2,1-4H3.
What are the key properties of [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
[7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 504.62 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(acetyloxymethyl)-2,6-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,2,6,9-tetramethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 91563922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).