1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one

C8H10O4 — CID 163065158

IUPAC1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one
SMILESCC12CC3C(=O)OC(CO1)C3O2
InChIInChI=1S/C8H10O4/c1-8-2-4-6(12-8)5(3-10-8)11-7(4)9/h4-6H,2-3H2,1H3
InChIKeyCLPLRRVKMWVWPU-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.06
Rot. Bonds

About 1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one

1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one (PubChem CID 163065158) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one.

Molecular Properties

Compound Name1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one
PubChem CID163065158
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one
SMILESCC12CC3C(=O)OC(CO1)C3O2
InChIInChI=1S/C8H10O4/c1-8-2-4-6(12-8)5(3-10-8)11-7(4)9/h4-6H,2-3H2,1H3
InChIKeyCLPLRRVKMWVWPU-UHFFFAOYSA-N
XLogP0.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Buergerinin G
CID 11217635
(1S,5S,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 133561877
3-(2,4-Dimethyl-1,3-dioxolan-2-yl)-5-(pentyloxy-methyl)-3-propyltetrahydrofuran-2-one
CID 129756645
3-(2,4-Dimethyl-1,3-dioxolan-2-yl)-3-ethyl-5-(i-pentyloxymethyl)tetrahydrofuran-2-one
CID 129756787
(1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one
CID 132572203
(3aR,6aS)-spiro[3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4,2'-oxane]-2-one
CID 134844320
Tetrahydro-2h-difuro[3,2-b:2',3'-c]furan-5(5ah)-one
CID 135121984
No. 2106 A
CID 139586228
(1S,5R,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 163037239
6-Ethyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione
CID 70621972
7-Methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 72755635
2,6-dimethyl-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-4-one
CID 88999660

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one?
The IUPAC name of 1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one (CID 163065158) is 1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one.
What is the SMILES notation for 1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one?
The canonical SMILES for 1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one is CC12CC3C(=O)OC(CO1)C3O2.
What is the InChIKey of 1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one?
The InChIKey is CLPLRRVKMWVWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-8-2-4-6(12-8)5(3-10-8)11-7(4)9/h4-6H,2-3H2,1H3.
What are the key properties of 1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one?
1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one has a molecular weight of 170.16 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one is sourced from PubChem (CID 163065158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).