[(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate

C30H37N3O11 — CID 138963998

About [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate

[(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 138963998) has the molecular formula C30H37N3O11 and a molecular weight of 615.64 g/mol. Its IUPAC name is [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 138963998
• Molecular Formula: C30H37N3O11
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.24
• IUPAC Name: [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(C2=CCCC[C@H]2n2cc(CO[C@@H]3OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3OC(C)=O)nn2)cc1
• InChI: InChI=1S/C30H37N3O11/c1-17(34)39-16-26-27(41-18(2)35)28(42-19(3)36)29(43-20(4)37)30(44-26)40-15-22-14-33(32-31-22)25-9-7-6-8-24(25)21-10-12-23(38-5)13-11-21/h8,10-14,25-30H,6-7,9,15-16H2,1-5H3/t25-,26?,27-,28?,29?,30-/m1/s1
• InChIKey: PGVCCJRDCCNFNT-CFKVEPSDSA-N
• XLogP: 2.69
• TPSA: 163.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate (CID 138963998) is [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate is COc1ccc(C2=CCCC[C@H]2n2cc(CO[C@@H]3OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3OC(C)=O)nn2)cc1.

What is the InChIKey of [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is PGVCCJRDCCNFNT-CFKVEPSDSA-N. The full InChI is InChI=1S/C30H37N3O11/c1-17(34)39-16-26-27(41-18(2)35)28(42-19(3)36)29(43-20(4)37)30(44-26)40-15-22-14-33(32-31-22)25-9-7-6-8-24(25)21-10-12-23(38-5)13-11-21/h8,10-14,25-30H,6-7,9,15-16H2,1-5H3/t25-,26?,27-,28?,29?,30-/m1/s1.

What are the key properties of [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?

[(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 615.64 g/mol, XLogP of 2.69, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 138963998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).