propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate

C23H31NO7 — CID 11037444

IUPACpropan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1ON2O[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)C[C@H]3OC(O)[C@@H]1[C@@H]32
InChIInChI=1S/C23H31NO7/c1-13(2)27-23(26)21-19-20-17(29-22(19)25)12-18(30-24(20)31-21)28-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-5,8-9,13,15-22,25H,6-7,10-12H2,1-2H3/t15-,16+,17-,18+,19-,20-,21-,22?/m1/s1
InChIKeyDNOPDNSMEYWEHD-DVTWVPISSA-N
MW433.50 g/mol
LogP2.66
Rot. Bonds5

About propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate

propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate (PubChem CID 11037444) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
PubChem CID11037444
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Namepropan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1ON2O[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)C[C@H]3OC(O)[C@@H]1[C@@H]32
InChIInChI=1S/C23H31NO7/c1-13(2)27-23(26)21-19-20-17(29-22(19)25)12-18(30-24(20)31-21)28-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-5,8-9,13,15-22,25H,6-7,10-12H2,1-2H3/t15-,16+,17-,18+,19-,20-,21-,22?/m1/s1
InChIKeyDNOPDNSMEYWEHD-DVTWVPISSA-N
XLogP2.66
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (3R,4R,7S,8S,9S,11R)-8-[dimethyl(phenyl)silyl]-5-hydroxy-9-[(1R,2S)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
CID 11071850
(1R)-1-[(3R,4S,7S,9R,11R)-9-[(1S,2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecan-3-yl]ethane-1,2-diol
CID 10929086
(3R,4S,7S,9R,11R)-3-ethenyl-9-[(2R)-2-phenylcyclohexyl]oxy-5,5-di(propan-2-yl)-2,6,10-trioxa-1-aza-5-silatricyclo[5.3.1.04,11]undecane
CID 134845849
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate
CID 10717742
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]propanoate
CID 102068637
[(1R,2S)-2-phenylcyclohexyl] furan-3-carboxylate
CID 139064912
trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate
CID 11179951
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 87273977
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
The IUPAC name of propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate (CID 11037444) is propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate.
What is the SMILES notation for propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
The canonical SMILES for propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate is CC(C)OC(=O)[C@@H]1ON2O[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)C[C@H]3OC(O)[C@@H]1[C@@H]32.
What is the InChIKey of propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
The InChIKey is DNOPDNSMEYWEHD-DVTWVPISSA-N. The full InChI is InChI=1S/C23H31NO7/c1-13(2)27-23(26)21-19-20-17(29-22(19)25)12-18(30-24(20)31-21)28-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-5,8-9,13,15-22,25H,6-7,10-12H2,1-2H3/t15-,16+,17-,18+,19-,20-,21-,22?/m1/s1.
What are the key properties of propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate?
propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate is sourced from PubChem (CID 11037444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).