methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate

C16H24O8 — CID 10665119

IUPACmethyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate
SMILESCCC1(CC)O[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@]3(C(=O)OC)C[C@H]2O1
InChIInChI=1S/C16H24O8/c1-6-15(7-2)21-9-8-16(13(18)19-5)10(22-14(3,4)24-16)11(17)20-12(9)23-15/h9-10,12H,6-8H2,1-5H3/t9-,10+,12-,16-/m1/s1
InChIKeyDYGOTRZTBSQDGL-DXCMXYRUSA-N
MW344.36 g/mol
LogP1.25
Rot. Bonds3

About methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate

methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate (PubChem CID 10665119) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate
PubChem CID10665119
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Namemethyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate
SMILESCCC1(CC)O[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@]3(C(=O)OC)C[C@H]2O1
InChIInChI=1S/C16H24O8/c1-6-15(7-2)21-9-8-16(13(18)19-5)10(22-14(3,4)24-16)11(17)20-12(9)23-15/h9-10,12H,6-8H2,1-5H3/t9-,10+,12-,16-/m1/s1
InChIKeyDYGOTRZTBSQDGL-DXCMXYRUSA-N
XLogP1.25
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate with MolForge

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Related Compounds

ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 101478847
[(1S,4S,5S,6R,7S)-4-acetyloxy-6-[(1S)-1-acetyloxyethyl]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-7-yl] acetate
CID 134969626
(1R,3R,7S,10R)-3-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10661151
(1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10827342
9-Methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 53785247
(10R)-9-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 141843909
methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate
CID 10497610
(1R,3R,7S,10R)-1-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10568412
ethyl (4R,5S,6R,7S,9S)-6-(2,2-dimethylpropanoyloxy)-9-(2,2-dimethylpropanoyloxymethyl)-7-methoxy-2,2-dimethyl-1,3,8-trioxaspiro[4.5]decane-4-carboxylate
CID 10576957
(1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10640161
methyl (1R,3R,7S,10R)-12,12-diethyl-5,5-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate
CID 10641162
(1R,3R,7S,10R)-12,12-diethyl-1-(2-hydroxypropan-2-yl)-5,5-dimethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10641177

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate?
The IUPAC name of methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate (CID 10665119) is methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate is CCC1(CC)O[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@]3(C(=O)OC)C[C@H]2O1.
What is the InChIKey of methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate?
The InChIKey is DYGOTRZTBSQDGL-DXCMXYRUSA-N. The full InChI is InChI=1S/C16H24O8/c1-6-15(7-2)21-9-8-16(13(18)19-5)10(22-14(3,4)24-16)11(17)20-12(9)23-15/h9-10,12H,6-8H2,1-5H3/t9-,10+,12-,16-/m1/s1.
What are the key properties of methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate?
methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate is sourced from PubChem (CID 10665119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).