[(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate

C34H46O9 — CID 134953671

About [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134953671) has the molecular formula C34H46O9 and a molecular weight of 598.73 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 134953671
• Molecular Formula: C34H46O9
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.31
• IUPAC Name: [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC[C@H]1O[C@H](c2ccc(OCc3ccccc3)cc2)[C@H](O)[C@@H](OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
• InChI: InChI=1S/C34H46O9/c1-32(2,3)29(36)40-20-24-27(42-30(37)33(4,5)6)28(43-31(38)34(7,8)9)25(35)26(41-24)22-15-17-23(18-16-22)39-19-21-13-11-10-12-14-21/h10-18,24-28,35H,19-20H2,1-9H3/t24-,25+,26-,27?,28-/m1/s1
• InChIKey: QYQLJUSQSYGINC-RYFPYHDGSA-N
• XLogP: 5.57
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 134953671) is [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@H](c2ccc(OCc3ccccc3)cc2)[C@H](O)[C@@H](OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.

What is the InChIKey of [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is QYQLJUSQSYGINC-RYFPYHDGSA-N. The full InChI is InChI=1S/C34H46O9/c1-32(2,3)29(36)40-20-24-27(42-30(37)33(4,5)6)28(43-31(38)34(7,8)9)25(35)26(41-24)22-15-17-23(18-16-22)39-19-21-13-11-10-12-14-21/h10-18,24-28,35H,19-20H2,1-9H3/t24-,25+,26-,27?,28-/m1/s1.

What are the key properties of [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 598.73 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134953671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).