(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

C33H47NO6Si — CID 102596222

IUPAC(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
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@H]3C(=O)O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3ON2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C33H47NO6Si/c1-31(2,3)38-24-20-34-27(29(24)39-32(4,5)6)26-28(40-34)25(37-30(26)35)21-36-41(33(7,8)9,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,24-29H,20-21H2,1-9H3/t24-,25+,26+,27-,28+,29+/m0/s1
InChIKeyYYGHJZGQGLJHNQ-YSWGYOQLSA-N
MW581.83 g/mol
LogP4.47
Rot. Bonds7

About (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

(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 (PubChem CID 102596222) has the molecular formula C33H47NO6Si and a molecular weight of 581.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102596222
Molecular FormulaC33H47NO6Si
Molecular Weight581.83 g/mol
Exact Mass581.32
IUPAC Name(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
SMILESCC(C)(C)O[C@H]1[C@@H]2[C@H]3C(=O)O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3ON2C[C@@H]1OC(C)(C)C
InChIInChI=1S/C33H47NO6Si/c1-31(2,3)38-24-20-34-27(29(24)39-32(4,5)6)26-28(40-34)25(37-30(26)35)21-36-41(33(7,8)9,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,24-29H,20-21H2,1-9H3/t24-,25+,26+,27-,28+,29+/m0/s1
InChIKeyYYGHJZGQGLJHNQ-YSWGYOQLSA-N
XLogP4.47
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.83
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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 (3S,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
CID 11135473
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
ethyl (3R,3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
CID 100981013
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,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
[(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
ethyl (3aR,6R,6aS)-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
CID 132580780

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)O[C@H]1[C@@H]2[C@H]3C(=O)O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3ON2C[C@@H]1OC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is YYGHJZGQGLJHNQ-YSWGYOQLSA-N. The full InChI is InChI=1S/C33H47NO6Si/c1-31(2,3)38-24-20-34-27(29(24)39-32(4,5)6)26-28(40-34)25(37-30(26)35)21-36-41(33(7,8)9,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,24-29H,20-21H2,1-9H3/t24-,25+,26+,27-,28+,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 581.83 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102596222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).