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

C17H26O11 — CID 162888603

IUPACmethyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(O)O
InChIInChI=1S/C17H26O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10-14,16-23H,1,4-5H2,2H3/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1
InChIKeyYVTZEFNOZQCOOK-PEYNGXJCSA-N
MW406.38 g/mol
LogP-2.66
Rot. Bonds7

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

methyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 162888603) has the molecular formula C17H26O11 and a molecular weight of 406.38 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID162888603
Molecular FormulaC17H26O11
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Namemethyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(O)O
InChIInChI=1S/C17H26O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10-14,16-23H,1,4-5H2,2H3/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1
InChIKeyYVTZEFNOZQCOOK-PEYNGXJCSA-N
XLogP-2.66
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500406.38
LogP ≤ 5-2.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-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

methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 11193737
methyl (2R,3S,4R)-4-[2-[(2R,3S,4R)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 102273899
methyl 4-(dimethoxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 163039272
methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-2-methylbut-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 101495235
methyl (2R,3S,4R)-3-ethenyl-4-[2-[2-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyethyl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 154831537
methyl (2S,3R,4S)-4-[[(4aR,6R,7R,8R,8aR)-6-(2,3-dihydroxypropoxy)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 102393015
methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 57347058
methyl 6-[4-(2-acetyloxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 162861855
methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 163185297
methyl (2S,3R,4S)-3-ethenyl-4-[(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate hydroxide
CID 10816658
methyl 4-[(2-acetyl-6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 162923174
methyl 4-[(2-acetyl-5-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 162954224

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-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)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 162888603) is methyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-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)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-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)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-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](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(O)O.
What is the InChIKey of methyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is YVTZEFNOZQCOOK-PEYNGXJCSA-N. The full InChI is InChI=1S/C17H26O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10-14,16-23H,1,4-5H2,2H3/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1.
What are the key properties of methyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 406.38 g/mol, XLogP of -2.66, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-4-(2,2-dihydroxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 162888603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).