methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate

C26H32O13 — CID 177416474

IUPACmethyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate
SMILESCOC(=O)C[C@]1(C)C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C/COC(=O)c1ccccc1
InChIInChI=1S/C26H32O13/c1-26(11-18(28)34-2)15(9-10-36-22(32)14-7-5-4-6-8-14)24(37-13-16(26)23(33)35-3)39-25-21(31)20(30)19(29)17(12-27)38-25/h4-9,13,17,19-21,24-25,27,29-31H,10-12H2,1-3H3/b15-9-/t17-,19-,20+,21-,24+,25+,26+/m1/s1
InChIKeyAXCUHQLASWDMPB-YPYDVCLXSA-N
MW552.53 g/mol
LogP-0.43
Rot. Bonds9

About methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate

methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate (PubChem CID 177416474) has the molecular formula C26H32O13 and a molecular weight of 552.53 g/mol. Its IUPAC name is methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate
PubChem CID177416474
Molecular FormulaC26H32O13
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC Namemethyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate
SMILESCOC(=O)C[C@]1(C)C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C/COC(=O)c1ccccc1
InChIInChI=1S/C26H32O13/c1-26(11-18(28)34-2)15(9-10-36-22(32)14-7-5-4-6-8-14)24(37-13-16(26)23(33)35-3)39-25-21(31)20(30)19(29)17(12-27)38-25/h4-9,13,17,19-21,24-25,27,29-31H,10-12H2,1-3H3/b15-9-/t17-,19-,20+,21-,24+,25+,26+/m1/s1
InChIKeyAXCUHQLASWDMPB-YPYDVCLXSA-N
XLogP-0.43
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate with MolForge

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Related Compounds

methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate
CID 153149680
methyl (4aR,7S)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 146156757
methyl 5,6-dibenzoyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 102149771
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
methyl (1R,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 155901856
methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 91885038
[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 24879693
methyl 4a,5,6-trihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 3284342
methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 24721557
methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 162873204
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate?
The IUPAC name of methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate (CID 177416474) is methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate.
What is the SMILES notation for methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate?
The canonical SMILES for methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate is COC(=O)C[C@]1(C)C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C/COC(=O)c1ccccc1.
What is the InChIKey of methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate?
The InChIKey is AXCUHQLASWDMPB-YPYDVCLXSA-N. The full InChI is InChI=1S/C26H32O13/c1-26(11-18(28)34-2)15(9-10-36-22(32)14-7-5-4-6-8-14)24(37-13-16(26)23(33)35-3)39-25-21(31)20(30)19(29)17(12-27)38-25/h4-9,13,17,19-21,24-25,27,29-31H,10-12H2,1-3H3/b15-9-/t17-,19-,20+,21-,24+,25+,26+/m1/s1.
What are the key properties of methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate?
methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate has a molecular weight of 552.53 g/mol, XLogP of -0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5E,6S)-5-(2-benzoyloxyethylidene)-4-(2-methoxy-2-oxoethyl)-4-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-3-carboxylate is sourced from PubChem (CID 177416474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).