[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate

C32H48O10 — CID 163902189

About [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 163902189) has the molecular formula C32H48O10 and a molecular weight of 592.73 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 163902189
• Molecular Formula: C32H48O10
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.32
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC[C@H]1O[C@@H](c2ccc(O)cc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C32H48O10/c1-29(2,3)25(34)38-17-20-22(40-26(35)30(4,5)6)24(42-28(37)32(10,11)12)23(41-27(36)31(7,8)9)21(39-20)18-13-15-19(33)16-14-18/h13-16,20-24,33H,17H2,1-12H3/t20-,21+,22-,23+,24+/m1/s1
• InChIKey: QKUWLIHUZSICCL-KNOCVWDGSA-N
• XLogP: 5.30
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 163902189) is [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate.

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

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

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

The InChIKey is QKUWLIHUZSICCL-KNOCVWDGSA-N. The full InChI is InChI=1S/C32H48O10/c1-29(2,3)25(34)38-17-20-22(40-26(35)30(4,5)6)24(42-28(37)32(10,11)12)23(41-27(36)31(7,8)9)21(39-20)18-13-15-19(33)16-14-18/h13-16,20-24,33H,17H2,1-12H3/t20-,21+,22-,23+,24+/m1/s1.

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

[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 592.73 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 163902189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).