[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate

C27H28N4O10 — CID 70895870

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 70895870) has the molecular formula C27H28N4O10 and a molecular weight of 568.54 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 70895870
• Molecular Formula: C27H28N4O10
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.18
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Oc2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H28N4O10/c1-14(32)36-13-22-23(37-15(2)33)24(38-16(3)34)25(39-17(4)35)27(41-22)40-21-11-9-19(10-12-21)18-5-7-20(8-6-18)26-28-30-31-29-26/h5-12,22-25,27H,13H2,1-4H3,(H,28,29,30,31)/t22-,23-,24+,25+,27+/m1/s1
• InChIKey: WMYFRAXPVZIBAL-RYIFMDQWSA-N
• XLogP: 2.00
• TPSA: 178.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate (CID 70895870) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Oc2ccc(-c3ccc(-c4nn[nH]n4)cc3)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is WMYFRAXPVZIBAL-RYIFMDQWSA-N. The full InChI is InChI=1S/C27H28N4O10/c1-14(32)36-13-22-23(37-15(2)33)24(38-16(3)34)25(39-17(4)35)27(41-22)40-21-11-9-19(10-12-21)18-5-7-20(8-6-18)26-28-30-31-29-26/h5-12,22-25,27H,13H2,1-4H3,(H,28,29,30,31)/t22-,23-,24+,25+,27+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 568.54 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 70895870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).