[(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate

C27H33N3O5Si — CID 72701396

IUPAC[(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C27H33N3O5Si/c1-19(31)33-18-21-16-24(29-30-28)26(34-20(2)32)25(17-21)35-36(27(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17,24-26H,16,18H2,1-5H3/t24-,25-,26-/m0/s1
InChIKeyVITWXXQLZZPWOL-GSDHBNRESA-N
MW507.66 g/mol
LogP4.44
Rot. Bonds8

About [(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate

[(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate (PubChem CID 72701396) has the molecular formula C27H33N3O5Si and a molecular weight of 507.66 g/mol. Its IUPAC name is [(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate
PubChem CID72701396
Molecular FormulaC27H33N3O5Si
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name[(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C27H33N3O5Si/c1-19(31)33-18-21-16-24(29-30-28)26(34-20(2)32)25(17-21)35-36(27(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17,24-26H,16,18H2,1-5H3/t24-,25-,26-/m0/s1
InChIKeyVITWXXQLZZPWOL-GSDHBNRESA-N
XLogP4.44
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.44
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate (CID 72701396) is [(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](N=[N+]=[N-])C1.
What is the InChIKey of [(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate?
The InChIKey is VITWXXQLZZPWOL-GSDHBNRESA-N. The full InChI is InChI=1S/C27H33N3O5Si/c1-19(31)33-18-21-16-24(29-30-28)26(34-20(2)32)25(17-21)35-36(27(3,4)5,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,17,24-26H,16,18H2,1-5H3/t24-,25-,26-/m0/s1.
What are the key properties of [(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate?
[(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate has a molecular weight of 507.66 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-4-acetyloxy-5-azido-3-[tert-butyl(diphenyl)silyl]oxycyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 72701396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).