[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate

C20H28O11 — CID 163010536

IUPAC[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate
SMILESCC(=O)O[C@@H](C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(C)(C)O
InChIInChI=1S/C20H28O11/c1-10(22)29-17(20(2,3)27)18(26)28-9-11-4-6-12(7-5-11)30-19-16(25)15(24)14(23)13(8-21)31-19/h4-7,13-17,19,21,23-25,27H,8-9H2,1-3H3/t13-,14-,15+,16-,17+,19-/m1/s1
InChIKeyRXXZTHWYSQOQKC-FJANGAQTSA-N
MW444.43 g/mol
LogP-1.39
Rot. Bonds8

About [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate

[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate (PubChem CID 163010536) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate
PubChem CID163010536
Molecular FormulaC20H28O11
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Name[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate
SMILESCC(=O)O[C@@H](C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(C)(C)O
InChIInChI=1S/C20H28O11/c1-10(22)29-17(20(2,3)27)18(26)28-9-11-4-6-12(7-5-11)30-19-16(25)15(24)14(23)13(8-21)31-19/h4-7,13-17,19,21,23-25,27H,8-9H2,1-3H3/t13-,14-,15+,16-,17+,19-/m1/s1
InChIKeyRXXZTHWYSQOQKC-FJANGAQTSA-N
XLogP-1.39
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate?
The IUPAC name of [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate (CID 163010536) is [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate?
The canonical SMILES for [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate is CC(=O)O[C@@H](C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(C)(C)O.
What is the InChIKey of [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate?
The InChIKey is RXXZTHWYSQOQKC-FJANGAQTSA-N. The full InChI is InChI=1S/C20H28O11/c1-10(22)29-17(20(2,3)27)18(26)28-9-11-4-6-12(7-5-11)30-19-16(25)15(24)14(23)13(8-21)31-19/h4-7,13-17,19,21,23-25,27H,8-9H2,1-3H3/t13-,14-,15+,16-,17+,19-/m1/s1.
What are the key properties of [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate?
[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate has a molecular weight of 444.43 g/mol, XLogP of -1.39, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (2R)-2-acetyloxy-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 163010536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).