[(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate

C36H55NO8Si2 — CID 166449056

IUPAC[(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate
SMILESC=C[C@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H55NO8Si2/c1-13-30(43-26(2)38)32(44-33(39)28-22-18-15-19-23-28)31(45-47(11,12)36(6,7)8)29(25-42-46(9,10)35(3,4)5)37-34(40)41-24-27-20-16-14-17-21-27/h13-23,29-32H,1,24-25H2,2-12H3,(H,37,40)/t29-,30+,31-,32-/m1/s1
InChIKeySVFWGCGAGNCVDW-VWPRMMSESA-N
MW686.01 g/mol
LogP8.04
Rot. Bonds15

About [(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate

[(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate (PubChem CID 166449056) has the molecular formula C36H55NO8Si2 and a molecular weight of 686.01 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate
PubChem CID166449056
Molecular FormulaC36H55NO8Si2
Molecular Weight686.01 g/mol
Exact Mass685.35
IUPAC Name[(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate
SMILESC=C[C@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H55NO8Si2/c1-13-30(43-26(2)38)32(44-33(39)28-22-18-15-19-23-28)31(45-47(11,12)36(6,7)8)29(25-42-46(9,10)35(3,4)5)37-34(40)41-24-27-20-16-14-17-21-27/h13-23,29-32H,1,24-25H2,2-12H3,(H,37,40)/t29-,30+,31-,32-/m1/s1
InChIKeySVFWGCGAGNCVDW-VWPRMMSESA-N
XLogP8.04
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.01
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate?
The IUPAC name of [(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate (CID 166449056) is [(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate?
The canonical SMILES for [(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate is C=C[C@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of [(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate?
The InChIKey is SVFWGCGAGNCVDW-VWPRMMSESA-N. The full InChI is InChI=1S/C36H55NO8Si2/c1-13-30(43-26(2)38)32(44-33(39)28-22-18-15-19-23-28)31(45-47(11,12)36(6,7)8)29(25-42-46(9,10)35(3,4)5)37-34(40)41-24-27-20-16-14-17-21-27/h13-23,29-32H,1,24-25H2,2-12H3,(H,37,40)/t29-,30+,31-,32-/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate?
[(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate has a molecular weight of 686.01 g/mol, XLogP of 8.04, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-3-acetyloxy-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(phenylmethoxycarbonylamino)hept-1-en-4-yl] benzoate is sourced from PubChem (CID 166449056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).