[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate

C20H18Cl2FNO9 — CID 11386598

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](F)[C@H](N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H18Cl2FNO9/c1-7(25)30-6-14-16(31-8(2)26)17(32-9(3)27)15(18(23)33-14)24-19(28)10-4-12(21)13(22)5-11(10)20(24)29/h4-5,14-18H,6H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyWUCGHOKMIRPFIA-DUQPFJRNSA-N
MW506.27 g/mol
LogP2.08
Rot. Bonds5

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate (PubChem CID 11386598) has the molecular formula C20H18Cl2FNO9 and a molecular weight of 506.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
PubChem CID11386598
Molecular FormulaC20H18Cl2FNO9
Molecular Weight506.27 g/mol
Exact Mass505.03
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](F)[C@H](N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H18Cl2FNO9/c1-7(25)30-6-14-16(31-8(2)26)17(32-9(3)27)15(18(23)33-14)24-19(28)10-4-12(21)13(22)5-11(10)20(24)29/h4-5,14-18H,6H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyWUCGHOKMIRPFIA-DUQPFJRNSA-N
XLogP2.08
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate with MolForge

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Related Compounds

[3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 14727652
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 11037504
[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 124546018
[(2R,3S,4S,5R)-3,4-diacetyloxy-6-bromo-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 71299584
[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-bromo-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 101068144
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-cyano-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 101269036
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenoxyoxan-2-yl]methyl acetate
CID 67555011
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102119740
[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11828773

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate (CID 11386598) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](F)[C@H](N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate?
The InChIKey is WUCGHOKMIRPFIA-DUQPFJRNSA-N. The full InChI is InChI=1S/C20H18Cl2FNO9/c1-7(25)30-6-14-16(31-8(2)26)17(32-9(3)27)15(18(23)33-14)24-19(28)10-4-12(21)13(22)5-11(10)20(24)29/h4-5,14-18H,6H2,1-3H3/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate has a molecular weight of 506.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate is sourced from PubChem (CID 11386598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).