[(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate

C41H41Cl6NO17 — CID 139256548

IUPAC[(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate
SMILESCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@H]3NC(=O)OCC(Cl)(Cl)Cl)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C41H41Cl6NO17/c1-21(49)55-17-26-29(50)32(33(62-34(51)22-9-5-3-6-10-22)37(60-26)59-25-15-13-24(54-2)14-16-25)64-36-28(48-38(52)57-19-40(42,43)44)31(65-39(53)58-20-41(45,46)47)30-27(61-36)18-56-35(63-30)23-11-7-4-8-12-23/h3-16,26-33,35-37,50H,17-20H2,1-2H3,(H,48,52)/t26-,27-,28-,29+,30-,31-,32+,33-,35-,36+,37-/m1/s1
InChIKeyXFPNEVHBUQRDRF-LCQLVACMSA-N
MW1032.49 g/mol
LogP6.53
Rot. Bonds14

About [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate

[(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate (PubChem CID 139256548) has the molecular formula C41H41Cl6NO17 and a molecular weight of 1032.49 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate
PubChem CID139256548
Molecular FormulaC41H41Cl6NO17
Molecular Weight1032.49 g/mol
Exact Mass1029.05
IUPAC Name[(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate
SMILESCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@H]3NC(=O)OCC(Cl)(Cl)Cl)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C41H41Cl6NO17/c1-21(49)55-17-26-29(50)32(33(62-34(51)22-9-5-3-6-10-22)37(60-26)59-25-15-13-24(54-2)14-16-25)64-36-28(48-38(52)57-19-40(42,43)44)31(65-39(53)58-20-41(45,46)47)30-27(61-36)18-56-35(63-30)23-11-7-4-8-12-23/h3-16,26-33,35-37,50H,17-20H2,1-2H3,(H,48,52)/t26-,27-,28-,29+,30-,31-,32+,33-,35-,36+,37-/m1/s1
InChIKeyXFPNEVHBUQRDRF-LCQLVACMSA-N
XLogP6.53
TPSA211.30 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.49
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 102167673
[(4aR,6S,7R,8R,8aR)-6-fluoro-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl carbonate
CID 102508322
[(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-acetamido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 102381876
[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11389239
2,2,2-trichloroethyl N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 118437041
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate
CID 25262021
N-[(2S,4aR,6S,7R,8R,8aR)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7263539
[(2R,3R,4S,5R,6S)-6-[[(4aR,6R,7R,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101244168
[(2R,3R,4S,5R,6R)-3-[[(2R,4aR,6S,7R,8R,8aR)-7-benzoyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11228285
[(4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylsulfanyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102047247
[(2R,4aR,6R,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 9H-fluoren-9-ylmethyl carbonate
CID 11061525

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate (CID 139256548) is [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate is COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@H]3NC(=O)OCC(Cl)(Cl)Cl)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate?
The InChIKey is XFPNEVHBUQRDRF-LCQLVACMSA-N. The full InChI is InChI=1S/C41H41Cl6NO17/c1-21(49)55-17-26-29(50)32(33(62-34(51)22-9-5-3-6-10-22)37(60-26)59-25-15-13-24(54-2)14-16-25)64-36-28(48-38(52)57-19-40(42,43)44)31(65-39(53)58-20-41(45,46)47)30-27(61-36)18-56-35(63-30)23-11-7-4-8-12-23/h3-16,26-33,35-37,50H,17-20H2,1-2H3,(H,48,52)/t26-,27-,28-,29+,30-,31-,32+,33-,35-,36+,37-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate?
[(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate has a molecular weight of 1032.49 g/mol, XLogP of 6.53, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4-[[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-8-(2,2,2-trichloroethoxycarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(acetyloxymethyl)-5-hydroxy-2-(4-methoxyphenoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 139256548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).