[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate

C32H38O15 — CID 102069851

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate (PubChem CID 102069851) has the molecular formula C32H38O15 and a molecular weight of 662.64 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate
• PubChem CID: 102069851
• Molecular Formula: C32H38O15
• Molecular Weight: 662.64 g/mol
• Exact Mass: 662.22
• IUPAC Name: [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate
• SMILES: COc1cc([C@H](OC(C)=O)[C@H](CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)Oc2ccccc2OC)ccc1OC(C)=O
• InChI: InChI=1S/C32H38O15/c1-17(33)42-25-13-12-22(14-26(25)39-7)29(44-19(3)35)27(47-24-11-9-8-10-23(24)38-6)15-40-32-31(46-21(5)37)30(45-20(4)36)28(16-41-32)43-18(2)34/h8-14,27-32H,15-16H2,1-7H3/t27-,28+,29-,30-,31+,32+/m0/s1
• InChIKey: QBYKGIFMMCKTMZ-BUOONKCFSA-N
• XLogP: 2.85
• TPSA: 177.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate (CID 102069851) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate is COc1cc([C@H](OC(C)=O)[C@H](CO[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)Oc2ccccc2OC)ccc1OC(C)=O.

What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate?

The InChIKey is QBYKGIFMMCKTMZ-BUOONKCFSA-N. The full InChI is InChI=1S/C32H38O15/c1-17(33)42-25-13-12-22(14-26(25)39-7)29(44-19(3)35)27(47-24-11-9-8-10-23(24)38-6)15-40-32-31(46-21(5)37)30(45-20(4)36)28(16-41-32)43-18(2)34/h8-14,27-32H,15-16H2,1-7H3/t27-,28+,29-,30-,31+,32+/m0/s1.

What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate?

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate has a molecular weight of 662.64 g/mol, XLogP of 2.85, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S)-3-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]oxan-3-yl] acetate is sourced from PubChem (CID 102069851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).