tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate

C35H43NO6 — CID 123970681

IUPACtert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1[C@H]2OC[C@](CCCc3ccccc3)(O2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H43NO6/c1-34(2,3)42-33(37)36(4)29-30(38-23-27-17-10-6-11-18-27)31(39-24-28-19-12-7-13-20-28)35(25-40-32(29)41-35)22-14-21-26-15-8-5-9-16-26/h5-13,15-20,29-32H,14,21-25H2,1-4H3/t29-,30-,31-,32+,35+/m1/s1
InChIKeyAHHRGTDFZIGXPQ-KLIJISJASA-N
MW573.73 g/mol
LogP6.54
Rot. Bonds11

About tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate

tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate (PubChem CID 123970681) has the molecular formula C35H43NO6 and a molecular weight of 573.73 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
PubChem CID123970681
Molecular FormulaC35H43NO6
Molecular Weight573.73 g/mol
Exact Mass573.31
IUPAC Nametert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1[C@H]2OC[C@](CCCc3ccccc3)(O2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H43NO6/c1-34(2,3)42-33(37)36(4)29-30(38-23-27-17-10-6-11-18-27)31(39-24-28-19-12-7-13-20-28)35(25-40-32(29)41-35)22-14-21-26-15-8-5-9-16-26/h5-13,15-20,29-32H,14,21-25H2,1-4H3/t29-,30-,31-,32+,35+/m1/s1
InChIKeyAHHRGTDFZIGXPQ-KLIJISJASA-N
XLogP6.54
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate (CID 123970681) is tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1[C@H]2OC[C@](CCCc3ccccc3)(O2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The InChIKey is AHHRGTDFZIGXPQ-KLIJISJASA-N. The full InChI is InChI=1S/C35H43NO6/c1-34(2,3)42-33(37)36(4)29-30(38-23-27-17-10-6-11-18-27)31(39-24-28-19-12-7-13-20-28)35(25-40-32(29)41-35)22-14-21-26-15-8-5-9-16-26/h5-13,15-20,29-32H,14,21-25H2,1-4H3/t29-,30-,31-,32+,35+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate has a molecular weight of 573.73 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-bis(phenylmethoxy)-1-(3-phenylpropyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123970681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).