methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate

C11H16O4 — CID 135041849

IUPACmethyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCC[C@@]3(OCC[C@H]13)O2
InChIInChI=1S/C11H16O4/c1-13-10(12)9-7-4-6-14-11(7)5-2-3-8(9)15-11/h7-9H,2-6H2,1H3/t7-,8+,9-,11-/m1/s1
InChIKeyJZJOPOFILSSXMV-PKIKSRDPSA-N
MW212.24 g/mol
LogP1.09
Rot. Bonds1

About methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate

methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate (PubChem CID 135041849) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate
PubChem CID135041849
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCC[C@@]3(OCC[C@H]13)O2
InChIInChI=1S/C11H16O4/c1-13-10(12)9-7-4-6-14-11(7)5-2-3-8(9)15-11/h7-9H,2-6H2,1H3/t7-,8+,9-,11-/m1/s1
InChIKeyJZJOPOFILSSXMV-PKIKSRDPSA-N
XLogP1.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate 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
methyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 101555620
Methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021109
methyl (1R,5S,6R)-1-ethoxy-5-methyl-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021112
ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135041435
(1S,5R,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 163037239
7-Methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 72755635
(1R,2R,6R,7S,10S)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one
CID 10955727
(1R,2R,6R,7S,10R)-2,4,4,7,10-pentamethyl-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-9-one
CID 10977611
(1R,3S,7R,8S,9S,10R,12R,13S,14S)-9-(methoxymethoxy)-8,13,14-trimethylspiro[2,6,11-trioxatricyclo[8.4.0.03,7]tetradecane-12,2'-oxolane]-5-one
CID 54590388
(1R,5S,7S)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 129317199

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate?
The IUPAC name of methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate (CID 135041849) is methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate.
What is the SMILES notation for methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate?
The canonical SMILES for methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate is COC(=O)[C@H]1[C@@H]2CCC[C@@]3(OCC[C@H]13)O2.
What is the InChIKey of methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate?
The InChIKey is JZJOPOFILSSXMV-PKIKSRDPSA-N. The full InChI is InChI=1S/C11H16O4/c1-13-10(12)9-7-4-6-14-11(7)5-2-3-8(9)15-11/h7-9H,2-6H2,1H3/t7-,8+,9-,11-/m1/s1.
What are the key properties of methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate?
methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6R,7S)-2,11-dioxatricyclo[5.3.1.01,5]undecane-6-carboxylate is sourced from PubChem (CID 135041849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).