methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

C44H46Cl3NO17S — CID 175872637

IUPACmethyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1(OC2C(O)C(COCc3ccccc3)OC(Sc3ccc(C)cc3)C2OC(=O)c2ccccc2)CC2OC(=O)NC2C([C@H](OC(=O)CCl)[C@@H](COC(=O)CCl)OC(=O)CCl)O1
InChIInChI=1S/C44H46Cl3NO17S/c1-24-13-15-27(16-14-24)66-41-39(63-40(53)26-11-7-4-8-12-26)38(35(52)29(60-41)22-57-21-25-9-5-3-6-10-25)65-44(42(54)56-2)17-28-34(48-43(55)61-28)37(64-44)36(62-33(51)20-47)30(59-32(50)19-46)23-58-31(49)18-45/h3-16,28-30,34-39,41,52H,17-23H2,1-2H3,(H,48,55)/t28?,29?,30-,34?,35?,36-,37?,38?,39?,41?,44?/m1/s1
InChIKeyRRKFOXHBSDRZEJ-ASTNPAEZSA-N
MW999.27 g/mol
LogP4.22
Rot. Bonds20

About methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 175872637) has the molecular formula C44H46Cl3NO17S and a molecular weight of 999.27 g/mol. Its IUPAC name is methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID175872637
Molecular FormulaC44H46Cl3NO17S
Molecular Weight999.27 g/mol
Exact Mass997.16
IUPAC Namemethyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1(OC2C(O)C(COCc3ccccc3)OC(Sc3ccc(C)cc3)C2OC(=O)c2ccccc2)CC2OC(=O)NC2C([C@H](OC(=O)CCl)[C@@H](COC(=O)CCl)OC(=O)CCl)O1
InChIInChI=1S/C44H46Cl3NO17S/c1-24-13-15-27(16-14-24)66-41-39(63-40(53)26-11-7-4-8-12-26)38(35(52)29(60-41)22-57-21-25-9-5-3-6-10-25)65-44(42(54)56-2)17-28-34(48-43(55)61-28)37(64-44)36(62-33(51)20-47)30(59-32(50)19-46)23-58-31(49)18-45/h3-16,28-30,34-39,41,52H,17-23H2,1-2H3,(H,48,55)/t28?,29?,30-,34?,35?,36-,37?,38?,39?,41?,44?/m1/s1
InChIKeyRRKFOXHBSDRZEJ-ASTNPAEZSA-N
XLogP4.22
TPSA226.98 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.27
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101405095
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 154474342
methyl (3aR,4R,6S,7aS)-6-dibutoxyphosphoryloxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 56642762
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate
CID 25098574
[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 44598557
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate
CID 44605555
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
CID 11114616
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate
CID 131885113
[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
CID 132577651
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 175872637) is methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is COC(=O)C1(OC2C(O)C(COCc3ccccc3)OC(Sc3ccc(C)cc3)C2OC(=O)c2ccccc2)CC2OC(=O)NC2C([C@H](OC(=O)CCl)[C@@H](COC(=O)CCl)OC(=O)CCl)O1.
What is the InChIKey of methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is RRKFOXHBSDRZEJ-ASTNPAEZSA-N. The full InChI is InChI=1S/C44H46Cl3NO17S/c1-24-13-15-27(16-14-24)66-41-39(63-40(53)26-11-7-4-8-12-26)38(35(52)29(60-41)22-57-21-25-9-5-3-6-10-25)65-44(42(54)56-2)17-28-34(48-43(55)61-28)37(64-44)36(62-33(51)20-47)30(59-32(50)19-46)23-58-31(49)18-45/h3-16,28-30,34-39,41,52H,17-23H2,1-2H3,(H,48,55)/t28?,29?,30-,34?,35?,36-,37?,38?,39?,41?,44?/m1/s1.
What are the key properties of methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 999.27 g/mol, XLogP of 4.22, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 175872637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).