[(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate

C28H20Cl2FNO8 — CID 102012142

IUPAC[(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@@H](F)[C@@H]1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1
InChIInChI=1S/C28H20Cl2FNO8/c29-18-11-16-17(12-19(18)30)26(35)32(25(16)34)21-23(40-28(37)15-9-5-2-6-10-15)22(20(13-33)38-24(21)31)39-27(36)14-7-3-1-4-8-14/h1-12,20-24,33H,13H2/t20-,21-,22-,23-,24-/m1/s1
InChIKeyWVHYGSUQQFCJHR-MRKXFKPJSA-N
MW588.37 g/mol
LogP4.10
Rot. Bonds6

About [(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate

[(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 102012142) has the molecular formula C28H20Cl2FNO8 and a molecular weight of 588.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID102012142
Molecular FormulaC28H20Cl2FNO8
Molecular Weight588.37 g/mol
Exact Mass587.06
IUPAC Name[(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@@H](F)[C@@H]1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1
InChIInChI=1S/C28H20Cl2FNO8/c29-18-11-16-17(12-19(18)30)26(35)32(25(16)34)21-23(40-28(37)15-9-5-2-6-10-15)22(20(13-33)38-24(21)31)39-27(36)14-7-3-1-4-8-14/h1-12,20-24,33H,13H2/t20-,21-,22-,23-,24-/m1/s1
InChIKeyWVHYGSUQQFCJHR-MRKXFKPJSA-N
XLogP4.10
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.37
LogP ≤ 54.10
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

2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11827084
4-O-acetyl-3,6-di-O-benzyl-2-deoxy-2-phthalimido-alpha,beta-glucopyranosyl chloride
CID 56843367
2-[2-Fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 73119375
6-O-Acetyl-3,4-di-O-benzyl-2-deoxy-2-phthalimido-beta-D-glucopyranosyl Fluoride
CID 11295543
[(2R,3S,4R,5S,6R)-5-(1,3-dioxoisoindol-2-yl)-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 69822414
[(2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate
CID 134937545
[(2S,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-chloro-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate
CID 134937546
2-[(2R,4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 139070663
5,6-dichloro-2-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 8311724
5,6-dichloro-2-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 8311727
(2-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752141
(3-fluorophenyl)methyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752237

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 102012142) is [(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate is O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@@H](F)[C@@H]1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate?
The InChIKey is WVHYGSUQQFCJHR-MRKXFKPJSA-N. The full InChI is InChI=1S/C28H20Cl2FNO8/c29-18-11-16-17(12-19(18)30)26(35)32(25(16)34)21-23(40-28(37)15-9-5-2-6-10-15)22(20(13-33)38-24(21)31)39-27(36)14-7-3-1-4-8-14/h1-12,20-24,33H,13H2/t20-,21-,22-,23-,24-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate?
[(2R,3S,4R,5R,6S)-4-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 588.37 g/mol, XLogP of 4.10, 6 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-benzoyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluoro-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 102012142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).