1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione

C31H32N2O8 — CID 155680968

About 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione

1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione (PubChem CID 155680968) has the molecular formula C31H32N2O8 and a molecular weight of 560.60 g/mol. Its IUPAC name is 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 155680968
• Molecular Formula: C31H32N2O8
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22
• IUPAC Name: 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@]2(CO)COC[C@H](n3ccc(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H32N2O8/c1-37-25-12-8-23(9-13-25)31(22-6-4-3-5-7-22,24-10-14-26(38-2)15-11-24)40-21-30(19-34)20-39-18-28(41-30)33-17-16-27(35)32-29(33)36/h3-17,28,34H,18-21H2,1-2H3,(H,32,35,36)/t28-,30-/m1/s1
• InChIKey: FUSVYNKITHWKTF-PQHLKRTFSA-N
• XLogP: 2.84
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
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,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione (CID 155680968) is 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@@]2(CO)COC[C@H](n3ccc(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione?

The InChIKey is FUSVYNKITHWKTF-PQHLKRTFSA-N. The full InChI is InChI=1S/C31H32N2O8/c1-37-25-12-8-23(9-13-25)31(22-6-4-3-5-7-22,24-10-14-26(38-2)15-11-24)40-21-30(19-34)20-39-18-28(41-30)33-17-16-27(35)32-29(33)36/h3-17,28,34H,18-21H2,1-2H3,(H,32,35,36)/t28-,30-/m1/s1.

What are the key properties of 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione?

1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione has a molecular weight of 560.60 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 155680968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).