(2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C31H35N3O5 — CID 101090917

About (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 101090917) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 101090917
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: C=C[C@H](C)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C31H35N3O5/c1-3-23(2)38-31-28(33-34-32)30(37-21-26-17-11-6-12-18-26)29(36-20-25-15-9-5-10-16-25)27(39-31)22-35-19-24-13-7-4-8-14-24/h3-18,23,27-31H,1,19-22H2,2H3/t23-,27+,28+,29-,30+,31+/m0/s1
• InChIKey: VXRYESUWMUXKFH-OLIOGDFWSA-N
• XLogP: 6.37
• TPSA: 94.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The IUPAC name of (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 101090917) is (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

What is the SMILES notation for (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The canonical SMILES for (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C=C[C@H](C)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is VXRYESUWMUXKFH-OLIOGDFWSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-3-23(2)38-31-28(33-34-32)30(37-21-26-17-11-6-12-18-26)29(36-20-25-15-9-5-10-16-25)27(39-31)22-35-19-24-13-7-4-8-14-24/h3-18,23,27-31H,1,19-22H2,2H3/t23-,27+,28+,29-,30+,31+/m0/s1.

What are the key properties of (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

(2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 529.64 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 101090917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).