methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate

C12H18O4 — CID 135021515

IUPACmethyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCC[C@@]3(OCCC[C@H]13)O2
InChIInChI=1S/C12H18O4/c1-14-11(13)10-8-4-3-7-15-12(8)6-2-5-9(10)16-12/h8-10H,2-7H2,1H3/t8-,9+,10-,12-/m1/s1
InChIKeyATHLDNJKOVMWEV-DTHBNOIPSA-N
MW226.27 g/mol
LogP1.48
Rot. Bonds1

About methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate

methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate (PubChem CID 135021515) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate
PubChem CID135021515
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2CCC[C@@]3(OCCC[C@H]13)O2
InChIInChI=1S/C12H18O4/c1-14-11(13)10-8-4-3-7-15-12(8)6-2-5-9(10)16-12/h8-10H,2-7H2,1H3/t8-,9+,10-,12-/m1/s1
InChIKeyATHLDNJKOVMWEV-DTHBNOIPSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate with MolForge

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Related Compounds

[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
methyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 101555620
(4S,5S)-4-methyl-5-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxolan-2-one
CID 134938288
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,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
3-(6-Ethoxy-3-methyloxan-2-yl)-4-methyloxolane-2,5-dione
CID 23561904
1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
CID 58078445
(3aR,4S,6S,7R,7aR)-4-((R)-1,2-diacetoxyethyl)tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6,7-diyldiacetate
CID 131749848
(3aS,3'aS,7S,7'S,7aS,7'aS)-7,7'-dimethyl-5,5'-spirobi[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2,2'-dione
CID 10709038

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate?
The IUPAC name of methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate (CID 135021515) is methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate.
What is the SMILES notation for methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate?
The canonical SMILES for methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate is COC(=O)[C@H]1[C@@H]2CCC[C@@]3(OCCC[C@H]13)O2.
What is the InChIKey of methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate?
The InChIKey is ATHLDNJKOVMWEV-DTHBNOIPSA-N. The full InChI is InChI=1S/C12H18O4/c1-14-11(13)10-8-4-3-7-15-12(8)6-2-5-9(10)16-12/h8-10H,2-7H2,1H3/t8-,9+,10-,12-/m1/s1.
What are the key properties of methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate?
methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate is sourced from PubChem (CID 135021515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).