methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C26H34O15 — CID 14335207

IUPACmethyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILESC/C=C1/[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C(C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C26H34O15/c1-8-16-17(9-20(31)33-6)18(24(32)34-7)10-36-25(16)41-26-23(39-15(5)30)22(38-14(4)29)21(37-13(3)28)19(40-26)11-35-12(2)27/h8,10,17,19,21-23,25-26H,9,11H2,1-7H3/b16-8+/t17-,19+,21+,22-,23+,25-,26-/m0/s1
InChIKeyGLGKJNCYCRLZNC-FMPFNHSXSA-N
MW586.54 g/mol
LogP0.62
Rot. Bonds10

About methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 14335207) has the molecular formula C26H34O15 and a molecular weight of 586.54 g/mol. Its IUPAC name is methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID14335207
Molecular FormulaC26H34O15
Molecular Weight586.54 g/mol
Exact Mass586.19
IUPAC Namemethyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILESC/C=C1/[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C(C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C26H34O15/c1-8-16-17(9-20(31)33-6)18(24(32)34-7)10-36-25(16)41-26-23(39-15(5)30)22(38-14(4)29)21(37-13(3)28)19(40-26)11-35-12(2)27/h8,10,17,19,21-23,25-26H,9,11H2,1-7H3/b16-8+/t17-,19+,21+,22-,23+,25-,26-/m0/s1
InChIKeyGLGKJNCYCRLZNC-FMPFNHSXSA-N
XLogP0.62
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 14335207) is methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is C/C=C1/[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)OC=C(C(=O)OC)[C@H]1CC(=O)OC.
What is the InChIKey of methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
The InChIKey is GLGKJNCYCRLZNC-FMPFNHSXSA-N. The full InChI is InChI=1S/C26H34O15/c1-8-16-17(9-20(31)33-6)18(24(32)34-7)10-36-25(16)41-26-23(39-15(5)30)22(38-14(4)29)21(37-13(3)28)19(40-26)11-35-12(2)27/h8,10,17,19,21-23,25-26H,9,11H2,1-7H3/b16-8+/t17-,19+,21+,22-,23+,25-,26-/m0/s1.
What are the key properties of methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?
methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 586.54 g/mol, XLogP of 0.62, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 14335207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).