1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione

C36H42N2O7 — CID 174105297

About 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 174105297) has the molecular formula C36H42N2O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 174105297
• Molecular Formula: C36H42N2O7
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.30
• IUPAC Name: 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CCCC[C@@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1C
• InChI: InChI=1S/C36H42N2O7/c1-6-7-13-30(32-24(2)33(43-5)34(44-32)38-23-22-31(39)37-35(38)40)45-36(25-11-9-8-10-12-25,26-14-18-28(41-3)19-15-26)27-16-20-29(42-4)21-17-27/h8-12,14-24,30,32-34H,6-7,13H2,1-5H3,(H,37,39,40)/t24?,30-,32+,33+,34-/m1/s1
• InChIKey: DJHWFQUNCUTJTO-GRAVJSFFSA-N
• XLogP: 5.67
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 174105297) is 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione is CCCC[C@@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1C.

What is the InChIKey of 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is DJHWFQUNCUTJTO-GRAVJSFFSA-N. The full InChI is InChI=1S/C36H42N2O7/c1-6-7-13-30(32-24(2)33(43-5)34(44-32)38-23-22-31(39)37-35(38)40)45-36(25-11-9-8-10-12-25,26-14-18-28(41-3)19-15-26)27-16-20-29(42-4)21-17-27/h8-12,14-24,30,32-34H,6-7,13H2,1-5H3,(H,37,39,40)/t24?,30-,32+,33+,34-/m1/s1.

What are the key properties of 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 614.74 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,5S)-5-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 174105297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).