2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone

C29H39NO7Si — CID 135028277

IUPAC2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@@H](C(=O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ON1[C@H]2[C@H](O)CO
InChIInChI=1S/C29H39NO7Si/c1-28(2,3)38(19-12-8-6-9-13-19,20-14-10-7-11-15-20)34-18-23(33)24-16-21-26-27(36-29(4,5)35-26)25(22(32)17-31)30(21)37-24/h6-15,21-22,24-27,31-32H,16-18H2,1-5H3/t21-,22+,24-,25-,26+,27-/m0/s1
InChIKeyRKASZXXXDBASHP-PJUCLVMXSA-N
MW541.72 g/mol
LogP1.76
Rot. Bonds8

About 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone

2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone (PubChem CID 135028277) has the molecular formula C29H39NO7Si and a molecular weight of 541.72 g/mol. Its IUPAC name is 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone.

Molecular Properties

Compound Name2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone
PubChem CID135028277
Molecular FormulaC29H39NO7Si
Molecular Weight541.72 g/mol
Exact Mass541.25
IUPAC Name2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@@H](C(=O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ON1[C@H]2[C@H](O)CO
InChIInChI=1S/C29H39NO7Si/c1-28(2,3)38(19-12-8-6-9-13-19,20-14-10-7-11-15-20)34-18-23(33)24-16-21-26-27(36-29(4,5)35-26)25(22(32)17-31)30(21)37-24/h6-15,21-22,24-27,31-32H,16-18H2,1-5H3/t21-,22+,24-,25-,26+,27-/m0/s1
InChIKeyRKASZXXXDBASHP-PJUCLVMXSA-N
XLogP1.76
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone with MolForge

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Related Compounds

(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol
CID 135028278
tert-butyl-[2-[(1S,2S,6R,10S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethoxy]-diphenylsilane
CID 11081133
ethyl 2-[(1R,2R,6S,7S,10R)-10-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-yl]acetate
CID 21772849
2-[Tert-butyl(diphenyl)silyl]oxy-1-[7-(1,2-dihydroxyethyl)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone
CID 101892481

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone?
The IUPAC name of 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone (CID 135028277) is 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone.
What is the SMILES notation for 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone?
The canonical SMILES for 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@@H](C(=O)CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ON1[C@H]2[C@H](O)CO.
What is the InChIKey of 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone?
The InChIKey is RKASZXXXDBASHP-PJUCLVMXSA-N. The full InChI is InChI=1S/C29H39NO7Si/c1-28(2,3)38(19-12-8-6-9-13-19,20-14-10-7-11-15-20)34-18-23(33)24-16-21-26-27(36-29(4,5)35-26)25(22(32)17-31)30(21)37-24/h6-15,21-22,24-27,31-32H,16-18H2,1-5H3/t21-,22+,24-,25-,26+,27-/m0/s1.
What are the key properties of 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone?
2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone has a molecular weight of 541.72 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone is sourced from PubChem (CID 135028277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).