1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H30N2O6 — CID 70211174

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

1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 70211174) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 70211174
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1cccc(C(c2ccccc2)(c2ccccc2)[C@]2(n3cc(C)c(=O)[nH]c3=O)C[C@H](O)[C@@H](CO)O2)c1
• InChI: InChI=1S/C30H30N2O6/c1-20-18-32(28(36)31-27(20)35)29(17-25(34)26(19-33)38-29)30(21-10-5-3-6-11-21,22-12-7-4-8-13-22)23-14-9-15-24(16-23)37-2/h3-16,18,25-26,33-34H,17,19H2,1-2H3,(H,31,35,36)/t25-,26+,29-/m0/s1
• InChIKey: MEMOWUCDFXDYKM-HFASVGIHSA-N
• XLogP: 2.68
• TPSA: 113.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 70211174) is 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1cccc(C(c2ccccc2)(c2ccccc2)[C@]2(n3cc(C)c(=O)[nH]c3=O)C[C@H](O)[C@@H](CO)O2)c1.

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

The InChIKey is MEMOWUCDFXDYKM-HFASVGIHSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-20-18-32(28(36)31-27(20)35)29(17-25(34)26(19-33)38-29)30(21-10-5-3-6-11-21,22-12-7-4-8-13-22)23-14-9-15-24(16-23)37-2/h3-16,18,25-26,33-34H,17,19H2,1-2H3,(H,31,35,36)/t25-,26+,29-/m0/s1.

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

1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 514.58 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70211174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).