(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

C40H47NO5Si2 — CID 10930418

IUPAC(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
SMILESCC(C)(C)[Si](O[C@H]1[C@@H]2[C@H]3OC(=O)C[C@H]3ON2C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H47NO5Si2/c1-39(2,3)47(29-19-11-7-12-20-29,30-21-13-8-14-22-30)45-34-28-41-36(37-33(44-41)27-35(42)43-37)38(34)46-48(40(4,5)6,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,33-34,36-38H,27-28H2,1-6H3/t33-,34+,36+,37+,38-/m1/s1
InChIKeyXXIIXLPOLRXWLW-QRTCNGONSA-N
MW677.99 g/mol
LogP5.19
Rot. Bonds8

About (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

(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 (PubChem CID 10930418) has the molecular formula C40H47NO5Si2 and a molecular weight of 677.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10930418
Molecular FormulaC40H47NO5Si2
Molecular Weight677.99 g/mol
Exact Mass677.30
IUPAC Name(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
SMILESCC(C)(C)[Si](O[C@H]1[C@@H]2[C@H]3OC(=O)C[C@H]3ON2C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H47NO5Si2/c1-39(2,3)47(29-19-11-7-12-20-29,30-21-13-8-14-22-30)45-34-28-41-36(37-33(44-41)27-35(42)43-37)38(34)46-48(40(4,5)6,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,33-34,36-38H,27-28H2,1-6H3/t33-,34+,36+,37+,38-/m1/s1
InChIKeyXXIIXLPOLRXWLW-QRTCNGONSA-N
XLogP5.19
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.99
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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-ol
CID 11146818
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)[Si](O[C@H]1[C@@H]2[C@H]3OC(=O)C[C@H]3ON2C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is XXIIXLPOLRXWLW-QRTCNGONSA-N. The full InChI is InChI=1S/C40H47NO5Si2/c1-39(2,3)47(29-19-11-7-12-20-29,30-21-13-8-14-22-30)45-34-28-41-36(37-33(44-41)27-35(42)43-37)38(34)46-48(40(4,5)6,31-23-15-9-16-24-31)32-25-17-10-18-26-32/h7-26,33-34,36-38H,27-28H2,1-6H3/t33-,34+,36+,37+,38-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 677.99 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10930418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).