[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C23H38O9 — CID 174350631

About [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 174350631) has the molecular formula C23H38O9 and a molecular weight of 458.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• PubChem CID: 174350631
• Molecular Formula: C23H38O9
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.25
• IUPAC Name: [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• SMILES: CC(C)(C)c1cc(CCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C23H38O9/c1-22(2,3)13-9-12(10-14(17(13)27)23(4,5)6)7-8-16(26)32-21(31)20(30)19(29)18(28)15(25)11-24/h9-10,15,18-21,24-25,27-31H,7-8,11H2,1-6H3/t15-,18-,19+,20-,21?/m1/s1
• InChIKey: RIPCIRQQZIMUBL-IJFYFLOXSA-N
• XLogP: 0.22
• TPSA: 167.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The IUPAC name of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 174350631) is [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The canonical SMILES for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(C(C)(C)C)c1O.

What is the InChIKey of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

The InChIKey is RIPCIRQQZIMUBL-IJFYFLOXSA-N. The full InChI is InChI=1S/C23H38O9/c1-22(2,3)13-9-12(10-14(17(13)27)23(4,5)6)7-8-16(26)32-21(31)20(30)19(29)18(28)15(25)11-24/h9-10,15,18-21,24-25,27-31H,7-8,11H2,1-6H3/t15-,18-,19+,20-,21?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?

[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 458.55 g/mol, XLogP of 0.22, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 174350631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).