3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate

C19H25O8- — CID 74603326

IUPAC3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC2OC(C(=O)[O-])C(O)C(O)C2O)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)/p-1
InChIKeyABOLXXZAJIAUGR-UHFFFAOYSA-M
MW381.40 g/mol
LogP-0.91
Rot. Bonds6

About 3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate

3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate (PubChem CID 74603326) has the molecular formula C19H25O8- and a molecular weight of 381.40 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate
PubChem CID74603326
Molecular FormulaC19H25O8-
Molecular Weight381.40 g/mol
Exact Mass381.16
IUPAC Name3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate
SMILESCC(C)Cc1ccc(C(C)C(=O)OC2OC(C(=O)[O-])C(O)C(O)C2O)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)/p-1
InChIKeyABOLXXZAJIAUGR-UHFFFAOYSA-M
XLogP-0.91
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate?
The IUPAC name of 3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate (CID 74603326) is 3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate is CC(C)Cc1ccc(C(C)C(=O)OC2OC(C(=O)[O-])C(O)C(O)C2O)cc1.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate?
The InChIKey is ABOLXXZAJIAUGR-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate?
3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate has a molecular weight of 381.40 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylate is sourced from PubChem (CID 74603326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).