[3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate

C26H37F3N2O9 — CID 54573718

IUPAC[3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate
SMILESCCCCCCC(=O)OCn1c(=O)c(C(F)(F)F)cn([C@H]2C[C@H](OC(=O)CCC)[C@@H](COC(=O)CCC)O2)c1=O
InChIInChI=1S/C26H37F3N2O9/c1-4-7-8-9-12-22(33)38-16-31-24(35)17(26(27,28)29)14-30(25(31)36)20-13-18(40-23(34)11-6-3)19(39-20)15-37-21(32)10-5-2/h14,18-20H,4-13,15-16H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyZZCKCEKZUQTWSD-XUVXKRRUSA-N
MW578.58 g/mol
LogP3.84
Rot. Bonds15

About [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate

[3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate (PubChem CID 54573718) has the molecular formula C26H37F3N2O9 and a molecular weight of 578.58 g/mol. Its IUPAC name is [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate.

Molecular Properties

Compound Name[3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate
PubChem CID54573718
Molecular FormulaC26H37F3N2O9
Molecular Weight578.58 g/mol
Exact Mass578.25
IUPAC Name[3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate
SMILESCCCCCCC(=O)OCn1c(=O)c(C(F)(F)F)cn([C@H]2C[C@H](OC(=O)CCC)[C@@H](COC(=O)CCC)O2)c1=O
InChIInChI=1S/C26H37F3N2O9/c1-4-7-8-9-12-22(33)38-16-31-24(35)17(26(27,28)29)14-30(25(31)36)20-13-18(40-23(34)11-6-3)19(39-20)15-37-21(32)10-5-2/h14,18-20H,4-13,15-16H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyZZCKCEKZUQTWSD-XUVXKRRUSA-N
XLogP3.84
TPSA132.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octanoate
CID 139611605
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 142834334
[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022657
butyl (2R,3S,5R)-2-(butoxycarbonyloxymethyl)-5-[3-(heptanoyloxymethyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolane-3-carboxylate
CID 139635382
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate
CID 139611536
decyl [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl carbonate
CID 139611593
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl hexylsulfanylformate
CID 139653847
[(2R,3S,5R)-2-(azidooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecanoate
CID 54175678
[2-[[3-[[(2R,3S,5R)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxo-1-pyridinyl)oxolan-2-yl]methoxy]-3-oxopropyl]carbamoyloxy]-3-undecanoyloxypropyl] dodecanoate
CID 159587584

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate?
The IUPAC name of [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate (CID 54573718) is [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate.
What is the SMILES notation for [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate?
The canonical SMILES for [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate is CCCCCCC(=O)OCn1c(=O)c(C(F)(F)F)cn([C@H]2C[C@H](OC(=O)CCC)[C@@H](COC(=O)CCC)O2)c1=O.
What is the InChIKey of [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate?
The InChIKey is ZZCKCEKZUQTWSD-XUVXKRRUSA-N. The full InChI is InChI=1S/C26H37F3N2O9/c1-4-7-8-9-12-22(33)38-16-31-24(35)17(26(27,28)29)14-30(25(31)36)20-13-18(40-23(34)11-6-3)19(39-20)15-37-21(32)10-5-2/h14,18-20H,4-13,15-16H2,1-3H3/t18-,19+,20+/m0/s1.
What are the key properties of [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate?
[3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate has a molecular weight of 578.58 g/mol, XLogP of 3.84, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,4S,5R)-4-butanoyloxy-5-(butanoyloxymethyl)oxolan-2-yl]-2,6-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]methyl heptanoate is sourced from PubChem (CID 54573718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).