(1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one

C36H39NO5Si — CID 101454855

IUPAC(1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(CN2[C@@H]3[C@@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)OC(=O)[C@@]32[Si](C)(C)C)cc1OC
InChIInChI=1S/C36H39NO5Si/c1-39-30-22-21-26(23-31(30)40-2)24-37-33-32(42-34(38)36(33,37)43(3,4)5)25-41-35(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-23,32-33H,24-25H2,1-5H3/t32-,33-,36+,37?/m1/s1
InChIKeyNJYFYNZORKELPF-DWOKWBKJSA-N
MW593.80 g/mol
LogP6.44
Rot. Bonds11

About (1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one

(1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one (PubChem CID 101454855) has the molecular formula C36H39NO5Si and a molecular weight of 593.80 g/mol. Its IUPAC name is (1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
PubChem CID101454855
Molecular FormulaC36H39NO5Si
Molecular Weight593.80 g/mol
Exact Mass593.26
IUPAC Name(1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(CN2[C@@H]3[C@@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)OC(=O)[C@@]32[Si](C)(C)C)cc1OC
InChIInChI=1S/C36H39NO5Si/c1-39-30-22-21-26(23-31(30)40-2)24-37-33-32(42-34(38)36(33,37)43(3,4)5)25-41-35(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-23,32-33H,24-25H2,1-5H3/t32-,33-,36+,37?/m1/s1
InChIKeyNJYFYNZORKELPF-DWOKWBKJSA-N
XLogP6.44
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.80
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one (CID 101454855) is (1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one is COc1ccc(CN2[C@@H]3[C@@H](COC(c4ccccc4)(c4ccccc4)c4ccccc4)OC(=O)[C@@]32[Si](C)(C)C)cc1OC.
What is the InChIKey of (1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is NJYFYNZORKELPF-DWOKWBKJSA-N. The full InChI is InChI=1S/C36H39NO5Si/c1-39-30-22-21-26(23-31(30)40-2)24-37-33-32(42-34(38)36(33,37)43(3,4)5)25-41-35(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-23,32-33H,24-25H2,1-5H3/t32-,33-,36+,37?/m1/s1.
What are the key properties of (1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
(1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 593.80 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-6-[(3,4-dimethoxyphenyl)methyl]-1-trimethylsilyl-4-(trityloxymethyl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 101454855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).