[(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

C17H15Cl4NO8 — CID 91016227

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCOC1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C17H15Cl4NO8/c1-4(23)29-3-5-13(24)14(25)12(17(28-2)30-5)22-15(26)6-7(16(22)27)9(19)11(21)10(20)8(6)18/h5,12-14,17,24-25H,3H2,1-2H3/t5-,12-,13-,14-,17?/m1/s1
InChIKeyLHIJOEZLAHCLKD-AYQGYEEASA-N
MW503.12 g/mol
LogP1.92
Rot. Bonds4

About [(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 91016227) has the molecular formula C17H15Cl4NO8 and a molecular weight of 503.12 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
PubChem CID91016227
Molecular FormulaC17H15Cl4NO8
Molecular Weight503.12 g/mol
Exact Mass500.96
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCOC1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C17H15Cl4NO8/c1-4(23)29-3-5-13(24)14(25)12(17(28-2)30-5)22-15(26)6-7(16(22)27)9(19)11(21)10(20)8(6)18/h5,12-14,17,24-25H,3H2,1-2H3/t5-,12-,13-,14-,17?/m1/s1
InChIKeyLHIJOEZLAHCLKD-AYQGYEEASA-N
XLogP1.92
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.12
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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
CID 21771988
[(2R,3S,4R,5R)-3,4,6-Triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 11006612
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11146961
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10722486
2-Deoxy-2-(tetrachlorophthalimido)-D-glucopyranose 1,3,4,6-tetraacetate
CID 11104063
4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 91229053
N-dichlorophthaloyl-chitosan
CID 129851682
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
4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione
CID 162411009
[(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
4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 10950617
2-Deoxy-2-(tetrachlorophthalimido)-d-
CID 22728355

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 91016227) is [(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is COC1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is LHIJOEZLAHCLKD-AYQGYEEASA-N. The full InChI is InChI=1S/C17H15Cl4NO8/c1-4(23)29-3-5-13(24)14(25)12(17(28-2)30-5)22-15(26)6-7(16(22)27)9(19)11(21)10(20)8(6)18/h5,12-14,17,24-25H,3H2,1-2H3/t5-,12-,13-,14-,17?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 503.12 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 91016227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).