tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate

C35H43NO6 — CID 102340881

IUPACtert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate
SMILESC=CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H43NO6/c1-5-15-29-31(39-23-26-16-9-6-10-17-26)33(41-25-28-20-13-8-14-21-28)32(40-24-27-18-11-7-12-19-27)30(37)22-36(29)34(38)42-35(2,3)4/h5-14,16-21,29-33,37H,1,15,22-25H2,2-4H3/t29-,30+,31-,32+,33+/m0/s1
InChIKeyYNSSJHVKFNGFMR-RGPGAZMKSA-N
MW573.73 g/mol
LogP6.30
Rot. Bonds11

About tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate

tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate (PubChem CID 102340881) has the molecular formula C35H43NO6 and a molecular weight of 573.73 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate
PubChem CID102340881
Molecular FormulaC35H43NO6
Molecular Weight573.73 g/mol
Exact Mass573.31
IUPAC Nametert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate
SMILESC=CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H43NO6/c1-5-15-29-31(39-23-26-16-9-6-10-17-26)33(41-25-28-20-13-8-14-21-28)32(40-24-27-18-11-7-12-19-27)30(37)22-36(29)34(38)42-35(2,3)4/h5-14,16-21,29-33,37H,1,15,22-25H2,2-4H3/t29-,30+,31-,32+,33+/m0/s1
InChIKeyYNSSJHVKFNGFMR-RGPGAZMKSA-N
XLogP6.30
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate (CID 102340881) is tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate is C=CC[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate?
The InChIKey is YNSSJHVKFNGFMR-RGPGAZMKSA-N. The full InChI is InChI=1S/C35H43NO6/c1-5-15-29-31(39-23-26-16-9-6-10-17-26)33(41-25-28-20-13-8-14-21-28)32(40-24-27-18-11-7-12-19-27)30(37)22-36(29)34(38)42-35(2,3)4/h5-14,16-21,29-33,37H,1,15,22-25H2,2-4H3/t29-,30+,31-,32+,33+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate?
tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate has a molecular weight of 573.73 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)-2-prop-2-enylazepane-1-carboxylate is sourced from PubChem (CID 102340881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).