ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate

C30H41NO5Si — CID 129431414

IUPACethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]3[C@H](Cc4cccc(OC)c4)C[C@@H]([Si](C)(C)C)C[C@@]3(O1)N(Cc1ccccc1)[C@H]2O
InChIInChI=1S/C30H41NO5Si/c1-6-35-28(33)29-19-26-23(15-22-13-10-14-24(16-22)34-2)17-25(37(3,4)5)18-30(26,36-29)31(27(29)32)20-21-11-8-7-9-12-21/h7-14,16,23,25-27,32H,6,15,17-20H2,1-5H3/t23-,25-,26-,27+,29+,30+/m1/s1
InChIKeyQREULYCWNVUCKT-LEXPWTHCSA-N
MW523.75 g/mol
LogP5.22
Rot. Bonds8

About ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate

ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate (PubChem CID 129431414) has the molecular formula C30H41NO5Si and a molecular weight of 523.75 g/mol. Its IUPAC name is ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
PubChem CID129431414
Molecular FormulaC30H41NO5Si
Molecular Weight523.75 g/mol
Exact Mass523.28
IUPAC Nameethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]3[C@H](Cc4cccc(OC)c4)C[C@@H]([Si](C)(C)C)C[C@@]3(O1)N(Cc1ccccc1)[C@H]2O
InChIInChI=1S/C30H41NO5Si/c1-6-35-28(33)29-19-26-23(15-22-13-10-14-24(16-22)34-2)17-25(37(3,4)5)18-30(26,36-29)31(27(29)32)20-21-11-8-7-9-12-21/h7-14,16,23,25-27,32H,6,15,17-20H2,1-5H3/t23-,25-,26-,27+,29+,30+/m1/s1
InChIKeyQREULYCWNVUCKT-LEXPWTHCSA-N
XLogP5.22
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.75
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
The IUPAC name of ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate (CID 129431414) is ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate.
What is the SMILES notation for ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
The canonical SMILES for ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate is CCOC(=O)[C@@]12C[C@@H]3[C@H](Cc4cccc(OC)c4)C[C@@H]([Si](C)(C)C)C[C@@]3(O1)N(Cc1ccccc1)[C@H]2O.
What is the InChIKey of ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
The InChIKey is QREULYCWNVUCKT-LEXPWTHCSA-N. The full InChI is InChI=1S/C30H41NO5Si/c1-6-35-28(33)29-19-26-23(15-22-13-10-14-24(16-22)34-2)17-25(37(3,4)5)18-30(26,36-29)31(27(29)32)20-21-11-8-7-9-12-21/h7-14,16,23,25-27,32H,6,15,17-20H2,1-5H3/t23-,25-,26-,27+,29+,30+/m1/s1.
What are the key properties of ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate?
ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate has a molecular weight of 523.75 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,5R,6R,8S,9S)-10-benzyl-9-hydroxy-5-[(3-methoxyphenyl)methyl]-3-trimethylsilyl-11-oxa-10-azatricyclo[6.2.1.01,6]undecane-8-carboxylate is sourced from PubChem (CID 129431414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).