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

C31H41NO7Si — CID 11071850

IUPACpropan-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
SMILESCC(C)OC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@@H]([Si](C)(C)c3ccccc3)[C@H]3OC(O)[C@@H]1[C@H]32
InChIInChI=1S/C31H41NO7Si/c1-19(2)35-30(34)26-24-25-27(37-29(24)33)28(40(3,4)21-15-9-6-10-16-21)31(39-32(25)38-26)36-23-18-12-11-17-22(23)20-13-7-5-8-14-20/h5-10,13-16,19,22-29,31,33H,11-12,17-18H2,1-4H3/t22-,23+,24+,25+,26+,27-,28-,29?,31-/m0/s1
InChIKeyHCBIDYLKITVBDV-MLALJDFISA-N
MW567.76 g/mol
LogP4.26
Rot. Bonds7

About 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

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 (PubChem CID 11071850) has the molecular formula C31H41NO7Si and a molecular weight of 567.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID11071850
Molecular FormulaC31H41NO7Si
Molecular Weight567.76 g/mol
Exact Mass567.27
IUPAC Namepropan-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
SMILESCC(C)OC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@@H]([Si](C)(C)c3ccccc3)[C@H]3OC(O)[C@@H]1[C@H]32
InChIInChI=1S/C31H41NO7Si/c1-19(2)35-30(34)26-24-25-27(37-29(24)33)28(40(3,4)21-15-9-6-10-16-21)31(39-32(25)38-26)36-23-18-12-11-17-22(23)20-13-7-5-8-14-20/h5-10,13-16,19,22-29,31,33H,11-12,17-18H2,1-4H3/t22-,23+,24+,25+,26+,27-,28-,29?,31-/m0/s1
InChIKeyHCBIDYLKITVBDV-MLALJDFISA-N
XLogP4.26
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.76
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[(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
(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
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633
(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
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate
CID 11179951
(2R,3S)-3-phenyl-2-propan-2-yloxyoxane
CID 101393454
dipropan-2-yl 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457088
[(1R,2S)-2-phenylcyclohexyl] furan-3-carboxylate
CID 139064912

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)[C@@H]1ON2O[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@@H]([Si](C)(C)c3ccccc3)[C@H]3OC(O)[C@@H]1[C@H]32.
What is the InChIKey of 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?
The InChIKey is HCBIDYLKITVBDV-MLALJDFISA-N. The full InChI is InChI=1S/C31H41NO7Si/c1-19(2)35-30(34)26-24-25-27(37-29(24)33)28(40(3,4)21-15-9-6-10-16-21)31(39-32(25)38-26)36-23-18-12-11-17-22(23)20-13-7-5-8-14-20/h5-10,13-16,19,22-29,31,33H,11-12,17-18H2,1-4H3/t22-,23+,24+,25+,26+,27-,28-,29?,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 567.76 g/mol, XLogP of 4.26, 7 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,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 is sourced from PubChem (CID 11071850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).