1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

C35H38N2O8 — CID 25186317

About 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 25186317) has the molecular formula C35H38N2O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 25186317
• Molecular Formula: C35H38N2O8
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.26
• IUPAC Name: 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]([C@H](C)[C@@]2(C)O)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H38N2O8/c1-21-19-37(32(40)36-30(21)39)31-28-22(2)33(3,41)34(45-31,29(28)38)20-44-35(23-9-7-6-8-10-23,24-11-15-26(42-4)16-12-24)25-13-17-27(43-5)18-14-25/h6-19,22,28-29,31,38,41H,20H2,1-5H3,(H,36,39,40)/t22-,28+,29-,31+,33+,34+/m0/s1
• InChIKey: COBDHXJPKZTHJQ-RFWZVQLWSA-N
• XLogP: 3.52
• TPSA: 132.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
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-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (CID 25186317) is 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@]23O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H]([C@H](C)[C@@]2(C)O)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is COBDHXJPKZTHJQ-RFWZVQLWSA-N. The full InChI is InChI=1S/C35H38N2O8/c1-21-19-37(32(40)36-30(21)39)31-28-22(2)33(3,41)34(45-31,29(28)38)20-44-35(23-9-7-6-8-10-23,24-11-15-26(42-4)16-12-24)25-13-17-27(43-5)18-14-25/h6-19,22,28-29,31,38,41H,20H2,1-5H3,(H,36,39,40)/t22-,28+,29-,31+,33+,34+/m0/s1.

What are the key properties of 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?

1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 614.70 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3R,4R,5S,6R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6,7-dihydroxy-5,6-dimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 25186317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).