(4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane

C30H33N3O3 — CID 16753151

IUPAC(4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane
SMILESC=CCC[C@H]1OC(C)(C)O[C@H]1[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C30H33N3O3/c1-4-5-21-27-28(36-29(2,3)35-27)26(32-33-31)22-34-30(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h4,6-20,26-28H,1,5,21-22H2,2-3H3/t26-,27+,28-/m0/s1
InChIKeyQEUWITJHZFIZTP-IARZGTGTSA-N
MW483.61 g/mol
LogP7.16
Rot. Bonds11

About (4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane

(4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane (PubChem CID 16753151) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is (4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane
PubChem CID16753151
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name(4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane
SMILESC=CCC[C@H]1OC(C)(C)O[C@H]1[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C30H33N3O3/c1-4-5-21-27-28(36-29(2,3)35-27)26(32-33-31)22-34-30(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h4,6-20,26-28H,1,5,21-22H2,2-3H3/t26-,27+,28-/m0/s1
InChIKeyQEUWITJHZFIZTP-IARZGTGTSA-N
XLogP7.16
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane (CID 16753151) is (4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane is C=CCC[C@H]1OC(C)(C)O[C@H]1[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N=[N+]=[N-].
What is the InChIKey of (4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane?
The InChIKey is QEUWITJHZFIZTP-IARZGTGTSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-4-5-21-27-28(36-29(2,3)35-27)26(32-33-31)22-34-30(23-15-9-6-10-16-23,24-17-11-7-12-18-24)25-19-13-8-14-20-25/h4,6-20,26-28H,1,5,21-22H2,2-3H3/t26-,27+,28-/m0/s1.
What are the key properties of (4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane?
(4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane has a molecular weight of 483.61 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1S)-1-azido-2-trityloxyethyl]-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 16753151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).