2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide

C26H46Cl3NO7Si3 — CID 11169870

IUPAC2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
SMILESCC1(C)OC[C@H]([C@H]2[C@@H]3O[C@]3(C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@]2(NC(=O)C(Cl)(Cl)Cl)[C@H](O)C#C[Si](C)(C)C)O1
InChIInChI=1S/C26H46Cl3NO7Si3/c1-23(2)33-15-16(34-23)18-19-24(3,35-19)20(36-39(7,8)9)21(37-40(10,11)12)25(18,30-22(32)26(27,28)29)17(31)13-14-38(4,5)6/h16-21,31H,15H2,1-12H3,(H,30,32)/t16-,17-,18+,19+,20+,21-,24+,25-/m1/s1
InChIKeyPRJGZWYMYOLYFF-SZOUSFSOSA-N
MW675.27 g/mol
LogP4.83
Rot. Bonds7

About 2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide

2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide (PubChem CID 11169870) has the molecular formula C26H46Cl3NO7Si3 and a molecular weight of 675.27 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
PubChem CID11169870
Molecular FormulaC26H46Cl3NO7Si3
Molecular Weight675.27 g/mol
Exact Mass673.16
IUPAC Name2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide
SMILESCC1(C)OC[C@H]([C@H]2[C@@H]3O[C@]3(C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@]2(NC(=O)C(Cl)(Cl)Cl)[C@H](O)C#C[Si](C)(C)C)O1
InChIInChI=1S/C26H46Cl3NO7Si3/c1-23(2)33-15-16(34-23)18-19-24(3,35-19)20(36-39(7,8)9)21(37-40(10,11)12)25(18,30-22(32)26(27,28)29)17(31)13-14-38(4,5)6/h16-21,31H,15H2,1-12H3,(H,30,32)/t16-,17-,18+,19+,20+,21-,24+,25-/m1/s1
InChIKeyPRJGZWYMYOLYFF-SZOUSFSOSA-N
XLogP4.83
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.27
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide (CID 11169870) is 2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide is CC1(C)OC[C@H]([C@H]2[C@@H]3O[C@]3(C)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@]2(NC(=O)C(Cl)(Cl)Cl)[C@H](O)C#C[Si](C)(C)C)O1.
What is the InChIKey of 2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
The InChIKey is PRJGZWYMYOLYFF-SZOUSFSOSA-N. The full InChI is InChI=1S/C26H46Cl3NO7Si3/c1-23(2)33-15-16(34-23)18-19-24(3,35-19)20(36-39(7,8)9)21(37-40(10,11)12)25(18,30-22(32)26(27,28)29)17(31)13-14-38(4,5)6/h16-21,31H,15H2,1-12H3,(H,30,32)/t16-,17-,18+,19+,20+,21-,24+,25-/m1/s1.
What are the key properties of 2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide?
2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide has a molecular weight of 675.27 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(1S,2S,3S,4S,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R)-1-hydroxy-3-trimethylsilylprop-2-ynyl]-6-methyl-4,5-bis(trimethylsilyloxy)-7-oxabicyclo[4.1.0]heptan-3-yl]acetamide is sourced from PubChem (CID 11169870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).