2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

C9H12O5 — CID 59539834

IUPAC2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCOCOC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C9H12O5/c1-11-3-12-7-5-2-4-6(13-5)8(7)14-9(4)10/h4-8H,2-3H2,1H3
InChIKeyXTIZQKBJZRLINH-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.31
Rot. Bonds3

About 2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 59539834) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID59539834
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCOCOC1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C9H12O5/c1-11-3-12-7-5-2-4-6(13-5)8(7)14-9(4)10/h4-8H,2-3H2,1H3
InChIKeyXTIZQKBJZRLINH-UHFFFAOYSA-N
XLogP-0.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 118968625
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 68649367
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59344447
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-hydroxy-2-methylbutanoate
CID 156684603
(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 11471100
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2,3-dimethylbutanoate
CID 148987769
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate
CID 89188635
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
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2-methylprop-2-enoate
CID 59476787
2,3,5,6-tetrafluoro-4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 176874314

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (CID 59539834) is 2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is COCOC1C2CC3C(=O)OC1C3O2.
What is the InChIKey of 2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is XTIZQKBJZRLINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-11-3-12-7-5-2-4-6(13-5)8(7)14-9(4)10/h4-8H,2-3H2,1H3.
What are the key properties of 2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 200.19 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 59539834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).