[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate

C22H23FO10 — CID 170274731

IUPAC[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CF)O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@@H]1OC(C)=O
InChIInChI=1S/C22H23FO10/c1-10-7-18(27)32-16-8-14(5-6-15(10)16)31-22-21(30-13(4)26)20(29-12(3)25)19(28-11(2)24)17(9-23)33-22/h5-8,17,19-22H,9H2,1-4H3/t17-,19+,20+,21-,22-/m1/s1
InChIKeyKCNIVVMXQQNKMJ-WHCFWRGISA-N
MW466.41 g/mol
LogP1.97
Rot. Bonds6

About [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate

[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate (PubChem CID 170274731) has the molecular formula C22H23FO10 and a molecular weight of 466.41 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate
PubChem CID170274731
Molecular FormulaC22H23FO10
Molecular Weight466.41 g/mol
Exact Mass466.13
IUPAC Name[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CF)O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@@H]1OC(C)=O
InChIInChI=1S/C22H23FO10/c1-10-7-18(27)32-16-8-14(5-6-15(10)16)31-22-21(30-13(4)26)20(29-12(3)25)19(28-11(2)24)17(9-23)33-22/h5-8,17,19-22H,9H2,1-4H3/t17-,19+,20+,21-,22-/m1/s1
InChIKeyKCNIVVMXQQNKMJ-WHCFWRGISA-N
XLogP1.97
TPSA127.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate 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

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 169443967
[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
CID 170274597
[(2S,3R,5R,6S)-5-acetyloxy-3-methyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 170274611
methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate
CID 131700676
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 167510866
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] benzoate
CID 15946116
7-[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 85471127
7-[(2R,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 170274602
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate
CID 163077181
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 71307139
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-cyclohexyloxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 54735873
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 7576928

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate (CID 170274731) is [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CF)O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate?
The InChIKey is KCNIVVMXQQNKMJ-WHCFWRGISA-N. The full InChI is InChI=1S/C22H23FO10/c1-10-7-18(27)32-16-8-14(5-6-15(10)16)31-22-21(30-13(4)26)20(29-12(3)25)19(28-11(2)24)17(9-23)33-22/h5-8,17,19-22H,9H2,1-4H3/t17-,19+,20+,21-,22-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate?
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate has a molecular weight of 466.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(fluoromethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 170274731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).