1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione

C32H31BrN2O7 — CID 68506881

About 1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione

1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione (PubChem CID 68506881) has the molecular formula C32H31BrN2O7 and a molecular weight of 635.51 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
• PubChem CID: 68506881
• Molecular Formula: C32H31BrN2O7
• Molecular Weight: 635.51 g/mol
• Exact Mass: 634.13
• IUPAC Name: 1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
• SMILES: C=CC(OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C32H31BrN2O7/c1-4-27(29-26(36)18-28(41-29)35-19-25(33)30(37)34-31(35)38)42-32(20-8-6-5-7-9-20,21-10-14-23(39-2)15-11-21)22-12-16-24(40-3)17-13-22/h4-17,19,26-29,36H,1,18H2,2-3H3,(H,34,37,38)/t26-,27?,28+,29-/m0/s1
• InChIKey: IJINSUOVSUFPSX-ZNBPAQNLSA-N
• XLogP: 4.53
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.51
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione (CID 68506881) is 1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione is C=CC(OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O.

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

The InChIKey is IJINSUOVSUFPSX-ZNBPAQNLSA-N. The full InChI is InChI=1S/C32H31BrN2O7/c1-4-27(29-26(36)18-28(41-29)35-19-25(33)30(37)34-31(35)38)42-32(20-8-6-5-7-9-20,21-10-14-23(39-2)15-11-21)22-12-16-24(40-3)17-13-22/h4-17,19,26-29,36H,1,18H2,2-3H3,(H,34,37,38)/t26-,27?,28+,29-/m0/s1.

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

1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione has a molecular weight of 635.51 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 68506881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).