4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate

C36H40N2O9 — CID 70141529

About 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate

4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate (PubChem CID 70141529) has the molecular formula C36H40N2O9 and a molecular weight of 644.72 g/mol. Its IUPAC name is 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate.

Molecular Properties

• Compound Name: 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate
• PubChem CID: 70141529
• Molecular Formula: C36H40N2O9
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.27
• IUPAC Name: 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate
• SMILES: COc1ccccc1C(c1ccccc1)(c1ccccc1OC)C(O)[C@H]1O[C@@H](n2cc(CCCCOC(C)=O)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C36H40N2O9/c1-23(39)46-20-12-11-13-24-22-38(35(43)37-34(24)42)31-21-28(40)32(47-31)33(41)36(25-14-5-4-6-15-25,26-16-7-9-18-29(26)44-2)27-17-8-10-19-30(27)45-3/h4-10,14-19,22,28,31-33,40-41H,11-13,20-21H2,1-3H3,(H,37,42,43)/t28-,31+,32-,33?/m0/s1
• InChIKey: VVQIHXISUWLTHB-ZXJDZKJTSA-N
• XLogP: 3.48
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate?

The IUPAC name of 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate (CID 70141529) is 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate.

What is the SMILES notation for 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate?

The canonical SMILES for 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate is COc1ccccc1C(c1ccccc1)(c1ccccc1OC)C(O)[C@H]1O[C@@H](n2cc(CCCCOC(C)=O)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate?

The InChIKey is VVQIHXISUWLTHB-ZXJDZKJTSA-N. The full InChI is InChI=1S/C36H40N2O9/c1-23(39)46-20-12-11-13-24-22-38(35(43)37-34(24)42)31-21-28(40)32(47-31)33(41)36(25-14-5-4-6-15-25,26-16-7-9-18-29(26)44-2)27-17-8-10-19-30(27)45-3/h4-10,14-19,22,28,31-33,40-41H,11-13,20-21H2,1-3H3,(H,37,42,43)/t28-,31+,32-,33?/m0/s1.

What are the key properties of 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate?

4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate has a molecular weight of 644.72 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]butyl acetate is sourced from PubChem (CID 70141529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).