[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate

C22H27FN2O10 — CID 177260959

IUPAC[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate
SMILESCC(C)C(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)C3CCCCC3)[C@H]3OC(=O)O[C@@H]23)c1=O
InChIInChI=1S/C22H27FN2O10/c1-12(2)18(27)32-11-25-14(26)8-9-24(20(25)29)17-15-16(34-21(30)33-15)22(23,35-17)10-31-19(28)13-6-4-3-5-7-13/h8-9,12-13,15-17H,3-7,10-11H2,1-2H3/t15-,16+,17-,22-/m1/s1
InChIKeyLYOJLXDPCWZKSM-MPWIWIEXSA-N
MW498.46 g/mol
LogP1.39
Rot. Bonds7

About [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate

[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate (PubChem CID 177260959) has the molecular formula C22H27FN2O10 and a molecular weight of 498.46 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate
PubChem CID177260959
Molecular FormulaC22H27FN2O10
Molecular Weight498.46 g/mol
Exact Mass498.16
IUPAC Name[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate
SMILESCC(C)C(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)C3CCCCC3)[C@H]3OC(=O)O[C@@H]23)c1=O
InChIInChI=1S/C22H27FN2O10/c1-12(2)18(27)32-11-25-14(26)8-9-24(20(25)29)17-15-16(34-21(30)33-15)22(23,35-17)10-31-19(28)13-6-4-3-5-7-13/h8-9,12-13,15-17H,3-7,10-11H2,1-2H3/t15-,16+,17-,22-/m1/s1
InChIKeyLYOJLXDPCWZKSM-MPWIWIEXSA-N
XLogP1.39
TPSA141.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-5-[3-(ethoxycarbonyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl cyclohexanecarboxylate
CID 177260987
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl 1-methylpiperidine-4-carboxylate
CID 177261087
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
CID 177261190
O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate
CID 172580781
[(2S,3S,4R,5R)-5-[3-[[2-(diethylamino)acetyl]oxymethyl]-2,4-dioxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 177261202
[5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
CID 177260976
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl propanoate
CID 177261225
[3-[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-fluorooxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 177261136
3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
CID 177261086
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (E)-3-phenylprop-2-enoate
CID 177261112
[3-[(1S,3R,5R,6R)-3-(fluoromethyl)-2-hydroxy-6-methyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]-2,6-dioxopyrimidin-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134366140
[3-[(2R,3R,4S,5R)-5-[bis(ethoxycarbonyloxymethoxy)phosphoryloxymethyl]-5-(fluoromethyl)-3,4-dihydroxy-3-methyloxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 175676148

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate?
The IUPAC name of [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate (CID 177260959) is [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate?
The canonical SMILES for [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate is CC(C)C(=O)OCn1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)C3CCCCC3)[C@H]3OC(=O)O[C@@H]23)c1=O.
What is the InChIKey of [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate?
The InChIKey is LYOJLXDPCWZKSM-MPWIWIEXSA-N. The full InChI is InChI=1S/C22H27FN2O10/c1-12(2)18(27)32-11-25-14(26)8-9-24(20(25)29)17-15-16(34-21(30)33-15)22(23,35-17)10-31-19(28)13-6-4-3-5-7-13/h8-9,12-13,15-17H,3-7,10-11H2,1-2H3/t15-,16+,17-,22-/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate?
[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate has a molecular weight of 498.46 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate is sourced from PubChem (CID 177260959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).