[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate

C18H16Cl2FNO8 — CID 102012143

IUPAC[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-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]1O
InChIInChI=1S/C18H16Cl2FNO8/c1-6(23)28-5-12-14(25)15(29-7(2)24)13(16(21)30-12)22-17(26)8-3-10(19)11(20)4-9(8)18(22)27/h3-4,12-16,25H,5H2,1-2H3/t12-,13-,14-,15-,16-/m1/s1
InChIKeyDVEAKACKCJVDQC-OXGONZEZSA-N
MW464.23 g/mol
LogP1.51
Rot. Bonds4

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

[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate (PubChem CID 102012143) has the molecular formula C18H16Cl2FNO8 and a molecular weight of 464.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate
PubChem CID102012143
Molecular FormulaC18H16Cl2FNO8
Molecular Weight464.23 g/mol
Exact Mass463.02
IUPAC Name[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-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]1O
InChIInChI=1S/C18H16Cl2FNO8/c1-6(23)28-5-12-14(25)15(29-7(2)24)13(16(21)30-12)22-17(26)8-3-10(19)11(20)4-9(8)18(22)27/h3-4,12-16,25H,5H2,1-2H3/t12-,13-,14-,15-,16-/m1/s1
InChIKeyDVEAKACKCJVDQC-OXGONZEZSA-N
XLogP1.51
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-fluoro-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
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[(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate
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5-chloro-2-[(2R,4S,5R)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-methyloxan-3-yl]isoindole-1,3-dione
CID 57609028
[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
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CID 70859752
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[3,4-Diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate (CID 102012143) is [(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-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]1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is DVEAKACKCJVDQC-OXGONZEZSA-N. The full InChI is InChI=1S/C18H16Cl2FNO8/c1-6(23)28-5-12-14(25)15(29-7(2)24)13(16(21)30-12)22-17(26)8-3-10(19)11(20)4-9(8)18(22)27/h3-4,12-16,25H,5H2,1-2H3/t12-,13-,14-,15-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 464.23 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-4-acetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-3-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102012143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).