(2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate

C15H22O6 — CID 58205812

IUPAC(2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1CC2OC1C1COC(=O)C21C
InChIInChI=1S/C15H22O6/c1-4-14(2,7-16)12(17)20-9-5-10-15(3)8(11(9)21-10)6-19-13(15)18/h8-11,16H,4-7H2,1-3H3
InChIKeyPPBIBKHIERWYQK-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.66
Rot. Bonds4

About (2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate

(2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 58205812) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name(2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate
PubChem CID58205812
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate
SMILESCCC(C)(CO)C(=O)OC1CC2OC1C1COC(=O)C21C
InChIInChI=1S/C15H22O6/c1-4-14(2,7-16)12(17)20-9-5-10-15(3)8(11(9)21-10)6-19-13(15)18/h8-11,16H,4-7H2,1-3H3
InChIKeyPPBIBKHIERWYQK-UHFFFAOYSA-N
XLogP0.66
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of (2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate (CID 58205812) is (2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for (2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for (2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate is CCC(C)(CO)C(=O)OC1CC2OC1C1COC(=O)C21C.
What is the InChIKey of (2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is PPBIBKHIERWYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-4-14(2,7-16)12(17)20-9-5-10-15(3)8(11(9)21-10)6-19-13(15)18/h8-11,16H,4-7H2,1-3H3.
What are the key properties of (2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate?
(2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 298.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 58205812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).