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

C24H19Cl4NO7 — CID 139070663

IUPAC2-[(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
SMILESC=CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C24H19Cl4NO7/c1-2-8-33-24-18(29-21(31)12-13(22(29)32)15(26)17(28)16(27)14(12)25)19(30)20-11(35-24)9-34-23(36-20)10-6-4-3-5-7-10/h2-7,11,18-20,23-24,30H,1,8-9H2/t11-,18-,19-,20-,23-,24-/m1/s1
InChIKeyKXILLKMIZCBEKX-PHSOTZRBSA-N
MW575.23 g/mol
LogP4.67
Rot. Bonds5

About 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

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 (PubChem CID 139070663) has the molecular formula C24H19Cl4NO7 and a molecular weight of 575.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID139070663
Molecular FormulaC24H19Cl4NO7
Molecular Weight575.23 g/mol
Exact Mass572.99
IUPAC Name2-[(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
SMILESC=CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C24H19Cl4NO7/c1-2-8-33-24-18(29-21(31)12-13(22(29)32)15(26)17(28)16(27)14(12)25)19(30)20-11(35-24)9-34-23(36-20)10-6-4-3-5-7-10/h2-7,11,18-20,23-24,30H,1,8-9H2/t11-,18-,19-,20-,23-,24-/m1/s1
InChIKeyKXILLKMIZCBEKX-PHSOTZRBSA-N
XLogP4.67
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.23
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
(1R,2R,6R,7S,9R)-5-[(1R,2R,6R,7S,9R)-4-oxo-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecane-5-carbonyl]-12-phenyl-7-prop-2-enoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
CID 102204485
2-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 14215400
N-[(4aR,6S,7R,8R,8aR)-8-hydroxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101094970
(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
CID 101491608
[(2R,4aR,6S,7R,8S,8aS)-6-[[(2R,4aR,6R,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177446296
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
(2R,4aR,6S,7S,8R,8aS)-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10745581
N-[(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]hexadecanamide
CID 18595876
(4aR,7R,8R,8aS)-2-(4-methoxyphenyl)-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102396251
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 101102124

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 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?
The InChIKey is KXILLKMIZCBEKX-PHSOTZRBSA-N. The full InChI is InChI=1S/C24H19Cl4NO7/c1-2-8-33-24-18(29-21(31)12-13(22(29)32)15(26)17(28)16(27)14(12)25)19(30)20-11(35-24)9-34-23(36-20)10-6-4-3-5-7-10/h2-7,11,18-20,23-24,30H,1,8-9H2/t11-,18-,19-,20-,23-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 575.23 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139070663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).