methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate

C31H53NO8Si — CID 177439829

IUPACmethyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCN1C[C@]2(COC)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@](C(=O)OC)(C1)[C@@H]2CC(O)c1cccc(OC)c1OCOC
InChIInChI=1S/C31H53NO8Si/c1-11-32-18-30(20-35-5)16-15-26(40-41(9,10)29(2,3)4)31(19-32,28(34)38-8)25(30)17-23(33)22-13-12-14-24(37-7)27(22)39-21-36-6/h12-14,23,25-26,33H,11,15-21H2,1-10H3/t23?,25-,26+,30+,31+/m1/s1
InChIKeyOQOIUMGJAYGFTR-RKCPOHAVSA-N
MW595.85 g/mol
LogP5.03
Rot. Bonds13

About methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate

methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 177439829) has the molecular formula C31H53NO8Si and a molecular weight of 595.85 g/mol. Its IUPAC name is methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID177439829
Molecular FormulaC31H53NO8Si
Molecular Weight595.85 g/mol
Exact Mass595.35
IUPAC Namemethyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCN1C[C@]2(COC)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@](C(=O)OC)(C1)[C@@H]2CC(O)c1cccc(OC)c1OCOC
InChIInChI=1S/C31H53NO8Si/c1-11-32-18-30(20-35-5)16-15-26(40-41(9,10)29(2,3)4)31(19-32,28(34)38-8)25(30)17-23(33)22-13-12-14-24(37-7)27(22)39-21-36-6/h12-14,23,25-26,33H,11,15-21H2,1-10H3/t23?,25-,26+,30+,31+/m1/s1
InChIKeyOQOIUMGJAYGFTR-RKCPOHAVSA-N
XLogP5.03
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.85
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 177439829) is methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate is CCN1C[C@]2(COC)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@](C(=O)OC)(C1)[C@@H]2CC(O)c1cccc(OC)c1OCOC.
What is the InChIKey of methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is OQOIUMGJAYGFTR-RKCPOHAVSA-N. The full InChI is InChI=1S/C31H53NO8Si/c1-11-32-18-30(20-35-5)16-15-26(40-41(9,10)29(2,3)4)31(19-32,28(34)38-8)25(30)17-23(33)22-13-12-14-24(37-7)27(22)39-21-36-6/h12-14,23,25-26,33H,11,15-21H2,1-10H3/t23?,25-,26+,30+,31+/m1/s1.
What are the key properties of methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 595.85 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-9-[2-hydroxy-2-[3-methoxy-2-(methoxymethoxy)phenyl]ethyl]-5-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 177439829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).