[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate

C30H36O12 — CID 91524165

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 91524165) has the molecular formula C30H36O12 and a molecular weight of 588.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 91524165
• Molecular Formula: C30H36O12
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.22
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: COCc1ccc(Cc2ccc(OC)cc2)c(OC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
• InChI: InChI=1S/C30H36O12/c1-17(31)37-16-26-27(38-18(2)32)28(39-19(3)33)29(40-20(4)34)30(42-26)41-25-14-22(15-35-5)7-10-23(25)13-21-8-11-24(36-6)12-9-21/h7-12,14,26-30H,13,15-16H2,1-6H3/t26-,27-,28+,29-,30?/m1/s1
• InChIKey: SPJPWGWMCKHELO-MPUKMYDRSA-N
• XLogP: 2.89
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate (CID 91524165) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate is COCc1ccc(Cc2ccc(OC)cc2)c(OC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1.

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

The InChIKey is SPJPWGWMCKHELO-MPUKMYDRSA-N. The full InChI is InChI=1S/C30H36O12/c1-17(31)37-16-26-27(38-18(2)32)28(39-19(3)33)29(40-20(4)34)30(42-26)41-25-14-22(15-35-5)7-10-23(25)13-21-8-11-24(36-6)12-9-21/h7-12,14,26-30H,13,15-16H2,1-6H3/t26-,27-,28+,29-,30?/m1/s1.

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

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 588.61 g/mol, XLogP of 2.89, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[5-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 91524165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).