(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid

C16H22O7 — CID 172505871

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
SMILESCC(C)Cc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H22O7/c1-8(2)7-9-3-5-10(6-4-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3-6,8,11-14,16-19H,7H2,1-2H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1
InChIKeyUSKHZKBMSSITRX-AKFOCJAPSA-N
MW326.35 g/mol
LogP0.16
Rot. Bonds5

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 172505871) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
PubChem CID172505871
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
SMILESCC(C)Cc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H22O7/c1-8(2)7-9-3-5-10(6-4-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3-6,8,11-14,16-19H,7H2,1-2H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1
InChIKeyUSKHZKBMSSITRX-AKFOCJAPSA-N
XLogP0.16
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid (CID 172505871) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid is CC(C)Cc1ccc(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-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is USKHZKBMSSITRX-AKFOCJAPSA-N. The full InChI is InChI=1S/C16H22O7/c1-8(2)7-9-3-5-10(6-4-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3-6,8,11-14,16-19H,7H2,1-2H3,(H,20,21)/t11-,12-,13+,14-,16?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 172505871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).