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

C32H32N2O6 — CID 67729538

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

1-[(2R,5S)-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 67729538) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5S)-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 67729538
• Molecular Formula: C32H32N2O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.23
• IUPAC Name: 1-[(2R,5S)-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: C=C1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C(O)C(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C32H32N2O6/c1-20-18-27(34-19-21(2)30(36)33-31(34)37)40-28(20)29(35)32(22-8-6-5-7-9-22,23-10-14-25(38-3)15-11-23)24-12-16-26(39-4)17-13-24/h5-17,19,27-29,35H,1,18H2,2-4H3,(H,33,36,37)/t27-,28+,29?/m1/s1
• InChIKey: GLUGRHHYCSWSKV-PEIRWHMSSA-N
• XLogP: 4.10
• TPSA: 102.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,5S)-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 67729538) is 1-[(2R,5S)-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,5S)-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione is C=C1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1C(O)C(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

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

The InChIKey is GLUGRHHYCSWSKV-PEIRWHMSSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-20-18-27(34-19-21(2)30(36)33-31(34)37)40-28(20)29(35)32(22-8-6-5-7-9-22,23-10-14-25(38-3)15-11-23)24-12-16-26(39-4)17-13-24/h5-17,19,27-29,35H,1,18H2,2-4H3,(H,33,36,37)/t27-,28+,29?/m1/s1.

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

1-[(2R,5S)-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 540.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67729538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).