(3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one

C26H34N4O5Si — CID 56926660

IUPAC(3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H](CN=[N+]=[N-])OC(=O)N[C@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34N4O5Si/c1-25(2,3)36(18-12-8-6-9-13-18,19-14-10-7-11-15-19)32-17-20-22-23(35-26(4,5)34-22)21(16-28-30-27)33-24(31)29-20/h6-15,20-23H,16-17H2,1-5H3,(H,29,31)/t20-,21-,22+,23+/m0/s1
InChIKeyJNHPDSAQRPUYPR-MYDTUXCISA-N
MW510.67 g/mol
LogP3.87
Rot. Bonds7

About (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one

(3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one (PubChem CID 56926660) has the molecular formula C26H34N4O5Si and a molecular weight of 510.67 g/mol. Its IUPAC name is (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one.

Molecular Properties

Compound Name(3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one
PubChem CID56926660
Molecular FormulaC26H34N4O5Si
Molecular Weight510.67 g/mol
Exact Mass510.23
IUPAC Name(3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H](CN=[N+]=[N-])OC(=O)N[C@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34N4O5Si/c1-25(2,3)36(18-12-8-6-9-13-18,19-14-10-7-11-15-19)32-17-20-22-23(35-26(4,5)34-22)21(16-28-30-27)33-24(31)29-20/h6-15,20-23H,16-17H2,1-5H3,(H,29,31)/t20-,21-,22+,23+/m0/s1
InChIKeyJNHPDSAQRPUYPR-MYDTUXCISA-N
XLogP3.87
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[(4R,5R)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 56926559
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 56926560
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 90339369
tert-butyl N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 123949577
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 144807237
tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]carbamate
CID 10995842
tert-butyl N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]carbamate
CID 11071123
tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 11249537
tert-butyl N-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 11753439
[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
CID 56926761
tert-butyl N-[(2S,5S,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,11-dioxaspiro[4.6]undecan-9-yl]carbamate
CID 101518048
tert-butyl N-[(2S,5R,9S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,11-dioxaspiro[4.6]undecan-9-yl]carbamate
CID 101518051

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one?
The IUPAC name of (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one (CID 56926660) is (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one.
What is the SMILES notation for (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one?
The canonical SMILES for (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one is CC1(C)O[C@H]2[C@H](O1)[C@H](CN=[N+]=[N-])OC(=O)N[C@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one?
The InChIKey is JNHPDSAQRPUYPR-MYDTUXCISA-N. The full InChI is InChI=1S/C26H34N4O5Si/c1-25(2,3)36(18-12-8-6-9-13-18,19-14-10-7-11-15-19)32-17-20-22-23(35-26(4,5)34-22)21(16-28-30-27)33-24(31)29-20/h6-15,20-23H,16-17H2,1-5H3,(H,29,31)/t20-,21-,22+,23+/m0/s1.
What are the key properties of (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one?
(3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one has a molecular weight of 510.67 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one is sourced from PubChem (CID 56926660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).