methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C31H40O13 — CID 23723046

IUPACmethyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C[C@H]1[C@H](OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1C[C@H]1CC(=O)C[C@H](CC(=O)CCc2ccc(O)cc2)O1
InChIInChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3/t20-,21+,22+,23-,25?,26?,27?,28?,30-,31?/m0/s1
InChIKeyBAKYVUHOODEWGV-ZBXWYXHUSA-N
MW620.65 g/mol
LogP0.44
Rot. Bonds12

About methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 23723046) has the molecular formula C31H40O13 and a molecular weight of 620.65 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID23723046
Molecular FormulaC31H40O13
Molecular Weight620.65 g/mol
Exact Mass620.25
IUPAC Namemethyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C[C@H]1[C@H](OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1C[C@H]1CC(=O)C[C@H](CC(=O)CCc2ccc(O)cc2)O1
InChIInChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3/t20-,21+,22+,23-,25?,26?,27?,28?,30-,31?/m0/s1
InChIKeyBAKYVUHOODEWGV-ZBXWYXHUSA-N
XLogP0.44
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 23723046) is methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is C=C[C@H]1[C@H](OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1C[C@H]1CC(=O)C[C@H](CC(=O)CCc2ccc(O)cc2)O1.
What is the InChIKey of methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is BAKYVUHOODEWGV-ZBXWYXHUSA-N. The full InChI is InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3/t20-,21+,22+,23-,25?,26?,27?,28?,30-,31?/m0/s1.
What are the key properties of methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 620.65 g/mol, XLogP of 0.44, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-3-ethenyl-4-[[(2S,6S)-6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 23723046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).