methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate

C26H43NO6 — CID 15645052

IUPACmethyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
SMILESCOC(=O)[C@H]1ON2O[C@@H](O[C@@H]3[C@H]4CC[C@@](C)([C@@H]3OCC(C)(C)C)C4(C)C)C[C@@H]3CC[C@H]1[C@@]32C
InChIInChI=1S/C26H43NO6/c1-23(2,3)14-30-21-19(16-11-12-25(21,6)24(16,4)5)31-18-13-15-9-10-17-20(22(28)29-8)33-27(32-18)26(15,17)7/h15-21H,9-14H2,1-8H3/t15-,16+,17+,18+,19+,20-,21+,25-,26+/m0/s1
InChIKeyVJPWBNJFTVVTTC-ASYWXDEZSA-N
MW465.63 g/mol
LogP4.49
Rot. Bonds5

About methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate

methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate (PubChem CID 15645052) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
PubChem CID15645052
Molecular FormulaC26H43NO6
Molecular Weight465.63 g/mol
Exact Mass465.31
IUPAC Namemethyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
SMILESCOC(=O)[C@H]1ON2O[C@@H](O[C@@H]3[C@H]4CC[C@@](C)([C@@H]3OCC(C)(C)C)C4(C)C)C[C@@H]3CC[C@H]1[C@@]32C
InChIInChI=1S/C26H43NO6/c1-23(2,3)14-30-21-19(16-11-12-25(21,6)24(16,4)5)31-18-13-15-9-10-17-20(22(28)29-8)33-27(32-18)26(15,17)7/h15-21H,9-14H2,1-8H3/t15-,16+,17+,18+,19+,20-,21+,25-,26+/m0/s1
InChIKeyVJPWBNJFTVVTTC-ASYWXDEZSA-N
XLogP4.49
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.63
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate with MolForge

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Related Compounds

diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate
CID 15470727
methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
CID 10085332
methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate
CID 10733972
methyl (1S,2R,6S,7S,9S,10R)-7,10,13,13-tetramethyl-4,8-dioxa-3-azatetracyclo[8.2.1.02,9.03,7]tridecane-6-carboxylate
CID 10447224
5,8-bis[[(1R,4R)-3-(2,2-dimethylpropoxy)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 100959970
(1S,2R,4S,6R,7S)-1,10,10-trimethyl-4-[[(1R,2S,4S,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]-3-oxatricyclo[5.2.1.02,6]decane
CID 97299593
methyl (2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 125032013
methyl (2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5R,8R,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 125032012
methyl 2,4-dimethyltricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 130331695
(1R,2R,4R,6R,7R)-4-methoxy-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decane
CID 12916575
methyl 3-(methoxymethyl)oxolane-2-carboxylate
CID 122360164
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 11246288

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
The IUPAC name of methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate (CID 15645052) is methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate.
What is the SMILES notation for methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
The canonical SMILES for methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate is COC(=O)[C@H]1ON2O[C@@H](O[C@@H]3[C@H]4CC[C@@](C)([C@@H]3OCC(C)(C)C)C4(C)C)C[C@@H]3CC[C@H]1[C@@]32C.
What is the InChIKey of methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
The InChIKey is VJPWBNJFTVVTTC-ASYWXDEZSA-N. The full InChI is InChI=1S/C26H43NO6/c1-23(2,3)14-30-21-19(16-11-12-25(21,6)24(16,4)5)31-18-13-15-9-10-17-20(22(28)29-8)33-27(32-18)26(15,17)7/h15-21H,9-14H2,1-8H3/t15-,16+,17+,18+,19+,20-,21+,25-,26+/m0/s1.
What are the key properties of methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate has a molecular weight of 465.63 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate is sourced from PubChem (CID 15645052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).