1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione

C32H44N2O8 — CID 143636481

IUPAC1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@](O)(C3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)n(CCCCCC(=O)c2ccccc2)c1=O
InChIInChI=1S/C32H44N2O8/c1-23-21-34(31(37)33(30(23)36)17-9-3-6-14-25(35)24-12-4-2-5-13-24)28-20-32(38,26-15-7-10-18-39-26)27(42-28)22-41-29-16-8-11-19-40-29/h2,4-5,12-13,21,26-29,38H,3,6-11,14-20,22H2,1H3/t26?,27-,28-,29?,32-/m1/s1
InChIKeyHEOMUSBYQOPWRB-DJTCJYNNSA-N
MW584.71 g/mol
LogP3.89
Rot. Bonds12

About 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione

1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione (PubChem CID 143636481) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione
PubChem CID143636481
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@](O)(C3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)n(CCCCCC(=O)c2ccccc2)c1=O
InChIInChI=1S/C32H44N2O8/c1-23-21-34(31(37)33(30(23)36)17-9-3-6-14-25(35)24-12-4-2-5-13-24)28-20-32(38,26-15-7-10-18-39-26)27(42-28)22-41-29-16-8-11-19-40-29/h2,4-5,12-13,21,26-29,38H,3,6-11,14-20,22H2,1H3/t26?,27-,28-,29?,32-/m1/s1
InChIKeyHEOMUSBYQOPWRB-DJTCJYNNSA-N
XLogP3.89
TPSA118.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[4-(hydroxymethyl)phenyl]pentyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24796565
3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24796569
[4-[4-[5-methyl-3-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]butyl]phenyl]methyl methanesulfonate
CID 24796945
tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate
CID 88953514
2-[4-[2-hydroxy-4-(oxan-2-yloxy)oxan-2-yl]oxyphenyl]-1-phenylethanone
CID 54303878
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
2-(oxan-2-yloxy)-1-[3-(2-phenylethyl)phenyl]ethanone
CID 157181032
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one
CID 59725815
1-naphthalen-2-yl-2-(oxan-2-yloxy)ethanone
CID 10945509
3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175676863
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione (CID 143636481) is 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@](O)(C3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)n(CCCCCC(=O)c2ccccc2)c1=O.
What is the InChIKey of 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione?
The InChIKey is HEOMUSBYQOPWRB-DJTCJYNNSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-23-21-34(31(37)33(30(23)36)17-9-3-6-14-25(35)24-12-4-2-5-13-24)28-20-32(38,26-15-7-10-18-39-26)27(42-28)22-41-29-16-8-11-19-40-29/h2,4-5,12-13,21,26-29,38H,3,6-11,14-20,22H2,1H3/t26?,27-,28-,29?,32-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione?
1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione has a molecular weight of 584.71 g/mol, XLogP of 3.89, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-hydroxy-4-(oxan-2-yl)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-5-methyl-3-(6-oxo-6-phenylhexyl)pyrimidine-2,4-dione is sourced from PubChem (CID 143636481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).