[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C34H52O14 — CID 11093666

About [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11093666) has the molecular formula C34H52O14 and a molecular weight of 684.78 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 11093666
• Molecular Formula: C34H52O14
• Molecular Weight: 684.78 g/mol
• Exact Mass: 684.34
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@H](OCc3ccccc3)O[C@@H]2COC(=O)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C34H52O14/c1-32(2,3)29(39)43-16-19-21(35)22(36)23(37)27(45-19)47-25-20(17-44-30(40)33(4,5)6)46-28(42-15-18-13-11-10-12-14-18)26(24(25)38)48-31(41)34(7,8)9/h10-14,19-28,35-38H,15-17H2,1-9H3/t19-,20-,21+,22+,23-,24+,25-,26-,27+,28-/m1/s1
• InChIKey: IEXQZVVJSDYZLR-IEXQDBDNSA-N
• XLogP: 1.62
• TPSA: 196.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
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 [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 11093666) is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@H](OCc3ccccc3)O[C@@H]2COC(=O)C(C)(C)C)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is IEXQZVVJSDYZLR-IEXQDBDNSA-N. The full InChI is InChI=1S/C34H52O14/c1-32(2,3)29(39)43-16-19-21(35)22(36)23(37)27(45-19)47-25-20(17-44-30(40)33(4,5)6)46-28(42-15-18-13-11-10-12-14-18)26(24(25)38)48-31(41)34(7,8)9/h10-14,19-28,35-38H,15-17H2,1-9H3/t19-,20-,21+,22+,23-,24+,25-,26-,27+,28-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 684.78 g/mol, XLogP of 1.62, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11093666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).