(2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline

C24H32ClNO2Si — CID 101421091

IUPAC(2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline
SMILESC[C@H]1[C@@H](c2ccccc2)O[Si]2(Cl)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)CN12
InChIInChI=1S/C24H32ClNO2Si/c1-16-21(17-11-9-8-10-12-17)27-29(25)26(16)15-18-13-19(23(2,3)4)14-20(22(18)28-29)24(5,6)7/h8-14,16,21H,15H2,1-7H3/t16-,21-,29?/m0/s1
InChIKeyCJXXDUPRYNOBOG-HEOGBDNKSA-N
MW430.06 g/mol
LogP6.31
Rot. Bonds1

About (2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline

(2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline (PubChem CID 101421091) has the molecular formula C24H32ClNO2Si and a molecular weight of 430.06 g/mol. Its IUPAC name is (2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline.

Molecular Properties

Compound Name(2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline
PubChem CID101421091
Molecular FormulaC24H32ClNO2Si
Molecular Weight430.06 g/mol
Exact Mass429.19
IUPAC Name(2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline
SMILESC[C@H]1[C@@H](c2ccccc2)O[Si]2(Cl)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)CN12
InChIInChI=1S/C24H32ClNO2Si/c1-16-21(17-11-9-8-10-12-17)27-29(25)26(16)15-18-13-19(23(2,3)4)14-20(22(18)28-29)24(5,6)7/h8-14,16,21H,15H2,1-7H3/t16-,21-,29?/m0/s1
InChIKeyCJXXDUPRYNOBOG-HEOGBDNKSA-N
XLogP6.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.06
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline?
The IUPAC name of (2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline (CID 101421091) is (2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline.
What is the SMILES notation for (2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline?
The canonical SMILES for (2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline is C[C@H]1[C@@H](c2ccccc2)O[Si]2(Cl)Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)CN12.
What is the InChIKey of (2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline?
The InChIKey is CJXXDUPRYNOBOG-HEOGBDNKSA-N. The full InChI is InChI=1S/C24H32ClNO2Si/c1-16-21(17-11-9-8-10-12-17)27-29(25)26(16)15-18-13-19(23(2,3)4)14-20(22(18)28-29)24(5,6)7/h8-14,16,21H,15H2,1-7H3/t16-,21-,29?/m0/s1.
What are the key properties of (2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline?
(2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline has a molecular weight of 430.06 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-7,9-ditert-butyl-11-chloro-3-methyl-2-phenyl-3,5-dihydro-2H-[1,3,2]oxazasilolo[2,3-b][1,3,2]benzoxazasiline is sourced from PubChem (CID 101421091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).