[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate

C29H38Cl3NO17 — CID 101228575

IUPAC[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OCC=C)[C@H]2OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C29H38Cl3NO17/c1-8-9-40-22-20(43-14(4)36)18(10-41-12(2)34)47-26(24(22)45-16(6)38)49-23-21(44-15(5)37)19(11-42-13(3)35)48-27(25(23)46-17(7)39)50-28(33)29(30,31)32/h8,18-27,33H,1,9-11H2,2-7H3/b33-28+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyOQAOJIUCPYXXCT-JNFZHWHCSA-N
MW778.97 g/mol
LogP1.61
Rot. Bonds14

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 101228575) has the molecular formula C29H38Cl3NO17 and a molecular weight of 778.97 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
PubChem CID101228575
Molecular FormulaC29H38Cl3NO17
Molecular Weight778.97 g/mol
Exact Mass777.12
IUPAC Name[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OCC=C)[C@H]2OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C29H38Cl3NO17/c1-8-9-40-22-20(43-14(4)36)18(10-41-12(2)34)47-26(24(22)45-16(6)38)49-23-21(44-15(5)37)19(11-42-13(3)35)48-27(25(23)46-17(7)39)50-28(33)29(30,31)32/h8,18-27,33H,1,9-11H2,2-7H3/b33-28+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKeyOQAOJIUCPYXXCT-JNFZHWHCSA-N
XLogP1.61
TPSA227.80 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.97
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,4S)-4,5-diacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90079090
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 122546293
[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11363879
[(2R,6S)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 154717708
[(2S,3S,6R)-5-acetyloxy-3-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 89115405
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 126708368
[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102389814
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-methoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 15705267
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-fluoro-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 118005600
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 102375652
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 158289100

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate (CID 101228575) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OCC=C)[C@H]2OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate?
The InChIKey is OQAOJIUCPYXXCT-JNFZHWHCSA-N. The full InChI is InChI=1S/C29H38Cl3NO17/c1-8-9-40-22-20(43-14(4)36)18(10-41-12(2)34)47-26(24(22)45-16(6)38)49-23-21(44-15(5)37)19(11-42-13(3)35)48-27(25(23)46-17(7)39)50-28(33)29(30,31)32/h8,18-27,33H,1,9-11H2,2-7H3/b33-28+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 778.97 g/mol, XLogP of 1.61, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-4-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101228575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).