(1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one

C30H33NO3Si — CID 25227969

IUPAC(1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
SMILESCC(C)(C)[Si](O[C@@H](C/C=C/c1ccccc1)[C@H]1OC(=O)[C@@H]2N[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33NO3Si/c1-30(2,3)35(23-17-9-5-10-18-23,24-19-11-6-12-20-24)34-25(28-26-27(31-26)29(32)33-28)21-13-16-22-14-7-4-8-15-22/h4-20,25-28,31H,21H2,1-3H3/b16-13+/t25-,26-,27+,28+/m0/s1
InChIKeyHBGQWMYDCUNBSO-DKSBLIADSA-N
MW483.68 g/mol
LogP4.30
Rot. Bonds8

About (1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one

(1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one (PubChem CID 25227969) has the molecular formula C30H33NO3Si and a molecular weight of 483.68 g/mol. Its IUPAC name is (1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
PubChem CID25227969
Molecular FormulaC30H33NO3Si
Molecular Weight483.68 g/mol
Exact Mass483.22
IUPAC Name(1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one
SMILESCC(C)(C)[Si](O[C@@H](C/C=C/c1ccccc1)[C@H]1OC(=O)[C@@H]2N[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33NO3Si/c1-30(2,3)35(23-17-9-5-10-18-23,24-19-11-6-12-20-24)34-25(28-26-27(31-26)29(32)33-28)21-13-16-22-14-7-4-8-15-22/h4-20,25-28,31H,21H2,1-3H3/b16-13+/t25-,26-,27+,28+/m0/s1
InChIKeyHBGQWMYDCUNBSO-DKSBLIADSA-N
XLogP4.30
TPSA57.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one (CID 25227969) is (1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one is CC(C)(C)[Si](O[C@@H](C/C=C/c1ccccc1)[C@H]1OC(=O)[C@@H]2N[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is HBGQWMYDCUNBSO-DKSBLIADSA-N. The full InChI is InChI=1S/C30H33NO3Si/c1-30(2,3)35(23-17-9-5-10-18-23,24-19-11-6-12-20-24)34-25(28-26-27(31-26)29(32)33-28)21-13-16-22-14-7-4-8-15-22/h4-20,25-28,31H,21H2,1-3H3/b16-13+/t25-,26-,27+,28+/m0/s1.
What are the key properties of (1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one?
(1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 483.68 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-[(E,1S)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylbut-3-enyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 25227969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).