(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate

C10H12O5 — CID 58734387

IUPAC(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
SMILESCC(=O)OC1(C)C2CC3C(=O)OC1C3O2
InChIInChI=1S/C10H12O5/c1-4(11)15-10(2)6-3-5-7(13-6)8(10)14-9(5)12/h5-8H,3H2,1-2H3
InChIKeyLANGGBMPLPTCQH-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.02
Rot. Bonds1

About (2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate

(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate (PubChem CID 58734387) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate.

Molecular Properties

Compound Name(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
PubChem CID58734387
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
SMILESCC(=O)OC1(C)C2CC3C(=O)OC1C3O2
InChIInChI=1S/C10H12O5/c1-4(11)15-10(2)6-3-5-7(13-6)8(10)14-9(5)12/h5-8H,3H2,1-2H3
InChIKeyLANGGBMPLPTCQH-UHFFFAOYSA-N
XLogP0.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 147193848
methyl 2-acetyloxy-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58734436
(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate
CID 58225723
2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58734484
(1R)-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 129082399
2,2-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 59863847
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2-methylprop-2-enoate
CID 59476787
[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 18336347
2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 162700542
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 59554771
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate?
The IUPAC name of (2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate (CID 58734387) is (2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate.
What is the SMILES notation for (2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate?
The canonical SMILES for (2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate is CC(=O)OC1(C)C2CC3C(=O)OC1C3O2.
What is the InChIKey of (2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate?
The InChIKey is LANGGBMPLPTCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-4(11)15-10(2)6-3-5-7(13-6)8(10)14-9(5)12/h5-8H,3H2,1-2H3.
What are the key properties of (2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate?
(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate has a molecular weight of 212.20 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate is sourced from PubChem (CID 58734387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).