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

C13H18O6 — CID 59344447

IUPAC(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C13H18O6/c1-3-13(2,5-14)12(16)19-9-7-4-6-8(17-7)10(9)18-11(6)15/h6-10,14H,3-5H2,1-2H3
InChIKeyBCSANISQSXDMAP-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.02
Rot. Bonds4

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

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 59344447) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID59344447
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C13H18O6/c1-3-13(2,5-14)12(16)19-9-7-4-6-8(17-7)10(9)18-11(6)15/h6-10,14H,3-5H2,1-2H3
InChIKeyBCSANISQSXDMAP-UHFFFAOYSA-N
XLogP0.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate with MolForge

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Related Compounds

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate
CID 156684603
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 160650696
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2,3-dimethylbutanoate
CID 148987769
1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid
CID 131970481
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylbutanoate
CID 59554769
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 59539834
tert-butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 165075647
[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 91096944
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate
CID 89188635
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2-methylprop-2-enoate
CID 59476787

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate (CID 59344447) is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(CO)C(=O)OC1C2CC3C(=O)OC1C3O2.
What is the InChIKey of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is BCSANISQSXDMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-3-13(2,5-14)12(16)19-9-7-4-6-8(17-7)10(9)18-11(6)15/h6-10,14H,3-5H2,1-2H3.
What are the key properties of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate?
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 270.28 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 59344447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).