1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione

C32H34N2O7 — CID 10745415

About 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione

1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 10745415) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10745415
• Molecular Formula: C32H34N2O7
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.24
• IUPAC Name: 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@H](Cn3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H34N2O7/c1-21-18-34(31(37)33-30(21)36)19-27-17-28(35)29(41-27)20-40-32(22-7-5-4-6-8-22,23-9-13-25(38-2)14-10-23)24-11-15-26(39-3)16-12-24/h4-16,18,27-29,35H,17,19-20H2,1-3H3,(H,33,36,37)/t27-,28-,29+/m0/s1
• InChIKey: HCRNSVKXBMBKRS-YTCPBCGMSA-N
• XLogP: 3.39
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione (CID 10745415) is 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@H](Cn3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione?

The InChIKey is HCRNSVKXBMBKRS-YTCPBCGMSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-21-18-34(31(37)33-30(21)36)19-27-17-28(35)29(41-27)20-40-32(22-7-5-4-6-8-22,23-9-13-25(38-2)14-10-23)24-11-15-26(39-3)16-12-24/h4-16,18,27-29,35H,17,19-20H2,1-3H3,(H,33,36,37)/t27-,28-,29+/m0/s1.

What are the key properties of 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione?

1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 558.63 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10745415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).