(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid

C19H26O8 — CID 154699469

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10-,13+,14+,15-,16+,19?/m1/s1
InChIKeyABOLXXZAJIAUGR-DQFMJPLQSA-N
MW382.41 g/mol
LogP0.42
Rot. Bonds6

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid (PubChem CID 154699469) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid
PubChem CID154699469
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid
SMILESCC(C)Cc1ccc([C@@H](C)C(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10-,13+,14+,15-,16+,19?/m1/s1
InChIKeyABOLXXZAJIAUGR-DQFMJPLQSA-N
XLogP0.42
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid (CID 154699469) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid is CC(C)Cc1ccc([C@@H](C)C(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid?
The InChIKey is ABOLXXZAJIAUGR-DQFMJPLQSA-N. The full InChI is InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10-,13+,14+,15-,16+,19?/m1/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid has a molecular weight of 382.41 g/mol, XLogP of 0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 154699469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).