(1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

C29H39NO5Si — CID 102251468

IUPAC(1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESCC(C)(C)O[C@H]1CCN2O[C@H]3[C@H](C(=O)O[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]12
InChIInChI=1S/C29H39NO5Si/c1-28(2,3)34-22-17-18-30-25(22)24-26(35-30)23(33-27(24)31)19-32-36(29(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22-26H,17-19H2,1-6H3/t22-,23-,24+,25+,26+/m0/s1
InChIKeyDGQDCJMJXWQQPV-FZPKUJNRSA-N
MW509.72 g/mol
LogP3.68
Rot. Bonds6

About (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

(1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (PubChem CID 102251468) has the molecular formula C29H39NO5Si and a molecular weight of 509.72 g/mol. Its IUPAC name is (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.

Molecular Properties

Compound Name(1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
PubChem CID102251468
Molecular FormulaC29H39NO5Si
Molecular Weight509.72 g/mol
Exact Mass509.26
IUPAC Name(1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESCC(C)(C)O[C@H]1CCN2O[C@H]3[C@H](C(=O)O[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]12
InChIInChI=1S/C29H39NO5Si/c1-28(2,3)34-22-17-18-30-25(22)24-26(35-30)23(33-27(24)31)19-32-36(29(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22-26H,17-19H2,1-6H3/t22-,23-,24+,25+,26+/m0/s1
InChIKeyDGQDCJMJXWQQPV-FZPKUJNRSA-N
XLogP3.68
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one with MolForge

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Related Compounds

(1S,2R,6R,10S,11S)-10,11-bis[[tert-butyl(diphenyl)silyl]oxy]-3,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-4-one
CID 10930418
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
methyl (2S,3R,3aS,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 102080594
(1S,2R,5R,6S,10S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-10,11-bis[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 102596222
[(2S,3S,3aS,4S,5S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-4,5-bis[(2-methylpropan-2-yl)oxy]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]methyl 2,2-dimethylpropanoate
CID 102596224

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The IUPAC name of (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (CID 102251468) is (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.
What is the SMILES notation for (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The canonical SMILES for (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is CC(C)(C)O[C@H]1CCN2O[C@H]3[C@H](C(=O)O[C@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]12.
What is the InChIKey of (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The InChIKey is DGQDCJMJXWQQPV-FZPKUJNRSA-N. The full InChI is InChI=1S/C29H39NO5Si/c1-28(2,3)34-22-17-18-30-25(22)24-26(35-30)23(33-27(24)31)19-32-36(29(4,5)6,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,22-26H,17-19H2,1-6H3/t22-,23-,24+,25+,26+/m0/s1.
What are the key properties of (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
(1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one has a molecular weight of 509.72 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,11S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-11-[(2-methylpropan-2-yl)oxy]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is sourced from PubChem (CID 102251468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).