1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione

C32H33FN2O6 — CID 10437794

About 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione

1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione (PubChem CID 10437794) has the molecular formula C32H33FN2O6 and a molecular weight of 560.62 g/mol. Its IUPAC name is 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10437794
• Molecular Formula: C32H33FN2O6
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.23
• IUPAC Name: 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2[C@H](F)[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H33FN2O6/c1-20-18-35(31(38)34-30(20)37)27-17-28(36)26(29(27)33)19-41-32(21-7-5-4-6-8-21,22-9-13-24(39-2)14-10-22)23-11-15-25(40-3)16-12-23/h4-16,18,26-29,36H,17,19H2,1-3H3,(H,34,37,38)/t26-,27+,28+,29+/m1/s1
• InChIKey: DXDHQBARRCLMIG-VVZGZWEYSA-N
• XLogP: 4.13
• TPSA: 102.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione (CID 10437794) is 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2[C@H](F)[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione?

The InChIKey is DXDHQBARRCLMIG-VVZGZWEYSA-N. The full InChI is InChI=1S/C32H33FN2O6/c1-20-18-35(31(38)34-30(20)37)27-17-28(36)26(29(27)33)19-41-32(21-7-5-4-6-8-21,22-9-13-24(39-2)14-10-22)23-11-15-25(40-3)16-12-23/h4-16,18,26-29,36H,17,19H2,1-3H3,(H,34,37,38)/t26-,27+,28+,29+/m1/s1.

What are the key properties of 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione?

1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 560.62 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10437794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).