(2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane

C32H35N3O5 — CID 101198132

About (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane

(2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane (PubChem CID 101198132) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane
• PubChem CID: 101198132
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane
• SMILES: C=C[C@H]1O[C@@H](CN=[N+]=[N-])C[C@]12O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
• InChI: InChI=1S/C32H35N3O5/c1-2-29-32(18-27(39-29)19-34-35-33)31(38-22-26-16-10-5-11-17-26)30(37-21-25-14-8-4-9-15-25)28(40-32)23-36-20-24-12-6-3-7-13-24/h2-17,27-31H,1,18-23H2/t27-,28-,29-,30-,31+,32+/m1/s1
• InChIKey: VWCAHYYDOINYOZ-GJLCVQKQSA-N
• XLogP: 6.17
• TPSA: 94.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.17
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,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane?

The IUPAC name of (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane (CID 101198132) is (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane.

What is the SMILES notation for (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane?

The canonical SMILES for (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane is C=C[C@H]1O[C@@H](CN=[N+]=[N-])C[C@]12O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.

What is the InChIKey of (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane?

The InChIKey is VWCAHYYDOINYOZ-GJLCVQKQSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-2-29-32(18-27(39-29)19-34-35-33)31(38-22-26-16-10-5-11-17-26)30(37-21-25-14-8-4-9-15-25)28(40-32)23-36-20-24-12-6-3-7-13-24/h2-17,27-31H,1,18-23H2/t27-,28-,29-,30-,31+,32+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane?

(2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane has a molecular weight of 541.65 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane is sourced from PubChem (CID 101198132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).