(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol

C24H41N3O14 — CID 90147876

About (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol

(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol (PubChem CID 90147876) has the molecular formula C24H41N3O14 and a molecular weight of 595.60 g/mol. Its IUPAC name is (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol.

Molecular Properties

• Compound Name: (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol
• PubChem CID: 90147876
• Molecular Formula: C24H41N3O14
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.26
• IUPAC Name: (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol
• SMILES: COC[C@@H]1O[C@@H](O[C@H]2C3CO[C@H](O3)[C@@H](N=[N+]=[N-])C2OC)C(OC)C(OC)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)C(OC)C1OC
• InChI: InChI=1S/C24H41N3O14/c1-30-8-11-16(41-23-20(34-5)18(32-3)14(29)10(7-28)37-23)19(33-4)21(35-6)24(39-11)40-15-12-9-36-22(38-12)13(26-27-25)17(15)31-2/h10-24,28-29H,7-9H2,1-6H3/t10-,11-,12?,13-,14+,15-,16+,17?,18?,19?,20?,21?,22+,23+,24-/m0/s1
• InChIKey: ORKUJDXMYHNJKB-IVXSZTSKSA-N
• XLogP: -1.28
• TPSA: 199.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol?

The IUPAC name of (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol (CID 90147876) is (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol.

What is the SMILES notation for (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol?

The canonical SMILES for (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol is COC[C@@H]1O[C@@H](O[C@H]2C3CO[C@H](O3)[C@@H](N=[N+]=[N-])C2OC)C(OC)C(OC)[C@@H]1O[C@H]1O[C@@H](CO)[C@@H](O)C(OC)C1OC.

What is the InChIKey of (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol?

The InChIKey is ORKUJDXMYHNJKB-IVXSZTSKSA-N. The full InChI is InChI=1S/C24H41N3O14/c1-30-8-11-16(41-23-20(34-5)18(32-3)14(29)10(7-28)37-23)19(33-4)21(35-6)24(39-11)40-15-12-9-36-22(38-12)13(26-27-25)17(15)31-2/h10-24,28-29H,7-9H2,1-6H3/t10-,11-,12?,13-,14+,15-,16+,17?,18?,19?,20?,21?,22+,23+,24-/m0/s1.

What are the key properties of (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol?

(2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol has a molecular weight of 595.60 g/mol, XLogP of -1.28, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R)-6-[(2S,3R,6S)-6-[[(2R,4S,5R)-4-azido-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)-4,5-dimethoxyoxan-3-ol is sourced from PubChem (CID 90147876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).