1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C31H32N2O8 — CID 67280439

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 67280439) has the molecular formula C31H32N2O8 and a molecular weight of 560.60 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 67280439
• Molecular Formula: C31H32N2O8
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccccc1C(c1ccccc1)(c1ccccc1OC)C(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C31H32N2O8/c1-18-17-33(30(38)32-28(18)37)29-25(35)24(34)26(41-29)27(36)31(19-11-5-4-6-12-19,20-13-7-9-15-22(20)39-2)21-14-8-10-16-23(21)40-3/h4-17,24-27,29,34-36H,1-3H3,(H,32,37,38)/t24-,25+,26-,27?,29+/m0/s1
• InChIKey: GCDKLHGQDXEJPF-LBOOFFRVSA-N
• XLogP: 1.88
• TPSA: 143.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 67280439) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccccc1C(c1ccccc1)(c1ccccc1OC)C(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is GCDKLHGQDXEJPF-LBOOFFRVSA-N. The full InChI is InChI=1S/C31H32N2O8/c1-18-17-33(30(38)32-28(18)37)29-25(35)24(34)26(41-29)27(36)31(19-11-5-4-6-12-19,20-13-7-9-15-22(20)39-2)21-14-8-10-16-23(21)40-3/h4-17,24-27,29,34-36H,1-3H3,(H,32,37,38)/t24-,25+,26-,27?,29+/m0/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 560.60 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67280439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).