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

C30H33N3O5 — CID 101198122

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

(2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane (PubChem CID 101198122) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane
• PubChem CID: 101198122
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: (2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane
• SMILES: [N-]=[N+]=NC[C@H]1C[C@@]2(CO1)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
• InChI: InChI=1S/C30H33N3O5/c31-33-32-17-26-16-30(22-37-26)29(36-20-25-14-8-3-9-15-25)28(35-19-24-12-6-2-7-13-24)27(38-30)21-34-18-23-10-4-1-5-11-23/h1-15,26-29H,16-22H2/t26-,27-,28-,29+,30+/m1/s1
• InChIKey: NMHFKVNGMSDYPA-LBEKWILNSA-N
• XLogP: 5.61
• TPSA: 94.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.61
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane (CID 101198122) is (2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane.

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

The canonical SMILES for (2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane is [N-]=[N+]=NC[C@H]1C[C@@]2(CO1)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.

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

The InChIKey is NMHFKVNGMSDYPA-LBEKWILNSA-N. The full InChI is InChI=1S/C30H33N3O5/c31-33-32-17-26-16-30(22-37-26)29(36-20-25-14-8-3-9-15-25)28(35-19-24-12-6-2-7-13-24)27(38-30)21-34-18-23-10-4-1-5-11-23/h1-15,26-29H,16-22H2/t26-,27-,28-,29+,30+/m1/s1.

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

(2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane has a molecular weight of 515.61 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane is sourced from PubChem (CID 101198122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).