(1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one

C8H10O4 — CID 132572203

IUPAC(1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one
SMILESC[C@]12C[C@@H]3C(=O)O[C@H](CO1)[C@@H]3O2
InChIInChI=1S/C8H10O4/c1-8-2-4-6(12-8)5(3-10-8)11-7(4)9/h4-6H,2-3H2,1H3/t4-,5+,6+,8-/m0/s1
InChIKeyCLPLRRVKMWVWPU-FJDLHZNMSA-N
MW170.16 g/mol
LogP0.06
Rot. Bonds

About (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one

(1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one (PubChem CID 132572203) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one.

Molecular Properties

Compound Name(1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one
PubChem CID132572203
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one
SMILESC[C@]12C[C@@H]3C(=O)O[C@H](CO1)[C@@H]3O2
InChIInChI=1S/C8H10O4/c1-8-2-4-6(12-8)5(3-10-8)11-7(4)9/h4-6H,2-3H2,1H3/t4-,5+,6+,8-/m0/s1
InChIKeyCLPLRRVKMWVWPU-FJDLHZNMSA-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

Analyze (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one with MolForge

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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
(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
2-(methoxymethoxy)-6-methyl-3,3a,6,6a-tetrahydro-2H-furo[2,3-c]furan-4-one
CID 89018933

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one?
The IUPAC name of (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one (CID 132572203) is (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one.
What is the SMILES notation for (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one?
The canonical SMILES for (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one is C[C@]12C[C@@H]3C(=O)O[C@H](CO1)[C@@H]3O2.
What is the InChIKey of (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one?
The InChIKey is CLPLRRVKMWVWPU-FJDLHZNMSA-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/t4-,5+,6+,8-/m0/s1.
What are the key properties of (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one?
(1S,4R,7S,8R)-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 (1S,4R,7S,8R)-1-methyl-2,5,9-trioxatricyclo[5.2.1.04,8]decan-6-one is sourced from PubChem (CID 132572203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).