3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid

C9H16O6 — CID 20752741

IUPAC3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid
SMILESCC(C)C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C9H16O6/c1-3(2)7-5(11)4(10)6(12)8(15-7)9(13)14/h3-8,10-12H,1-2H3,(H,13,14)
InChIKeyDEQIFHYRDYXODM-UHFFFAOYSA-N
MW220.22 g/mol
LogP-1.42
Rot. Bonds2

About 3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid

3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid (PubChem CID 20752741) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid
PubChem CID20752741
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid
SMILESCC(C)C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C9H16O6/c1-3(2)7-5(11)4(10)6(12)8(15-7)9(13)14/h3-8,10-12H,1-2H3,(H,13,14)
InChIKeyDEQIFHYRDYXODM-UHFFFAOYSA-N
XLogP-1.42
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid (CID 20752741) is 3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid is CC(C)C1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid?
The InChIKey is DEQIFHYRDYXODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-3(2)7-5(11)4(10)6(12)8(15-7)9(13)14/h3-8,10-12H,1-2H3,(H,13,14).
What are the key properties of 3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid?
3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of -1.42, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-propan-2-yloxane-2-carboxylic acid is sourced from PubChem (CID 20752741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).