tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate

C27H47NO9Si — CID 11813689

IUPACtert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate
SMILESCOCO[C@@H]([C@@H](/C=C\CC(C#N)(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H47NO9Si/c1-19(29)34-20(22(32-18-31-10)21-16-33-26(8,9)35-21)14-13-15-27(17-28,23(30)36-24(2,3)4)37-38(11,12)25(5,6)7/h13-14,20-22H,15-16,18H2,1-12H3/b14-13-/t20-,21-,22+,27?/m1/s1
InChIKeyDNHZPNGOHYWRPW-YHECYOJESA-N
MW557.76 g/mol
LogP4.63
Rot. Bonds12

About tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate

tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate (PubChem CID 11813689) has the molecular formula C27H47NO9Si and a molecular weight of 557.76 g/mol. Its IUPAC name is tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate.

Molecular Properties

Compound Nametert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate
PubChem CID11813689
Molecular FormulaC27H47NO9Si
Molecular Weight557.76 g/mol
Exact Mass557.30
IUPAC Nametert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate
SMILESCOCO[C@@H]([C@@H](/C=C\CC(C#N)(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H47NO9Si/c1-19(29)34-20(22(32-18-31-10)21-16-33-26(8,9)35-21)14-13-15-27(17-28,23(30)36-24(2,3)4)37-38(11,12)25(5,6)7/h13-14,20-22H,15-16,18H2,1-12H3/b14-13-/t20-,21-,22+,27?/m1/s1
InChIKeyDNHZPNGOHYWRPW-YHECYOJESA-N
XLogP4.63
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.76
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate?
The IUPAC name of tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate (CID 11813689) is tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate.
What is the SMILES notation for tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate?
The canonical SMILES for tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate is COCO[C@@H]([C@@H](/C=C\CC(C#N)(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)OC(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate?
The InChIKey is DNHZPNGOHYWRPW-YHECYOJESA-N. The full InChI is InChI=1S/C27H47NO9Si/c1-19(29)34-20(22(32-18-31-10)21-16-33-26(8,9)35-21)14-13-15-27(17-28,23(30)36-24(2,3)4)37-38(11,12)25(5,6)7/h13-14,20-22H,15-16,18H2,1-12H3/b14-13-/t20-,21-,22+,27?/m1/s1.
What are the key properties of tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate?
tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate has a molecular weight of 557.76 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z,6R,7S)-6-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-2-cyano-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-(methoxymethoxy)hept-4-enoate is sourced from PubChem (CID 11813689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).