(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid

C14H24O8 — CID 71752850

IUPAC(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])CCC(CCC([2H])([2H])[2H])C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14-/m1/s1/i1D3,2D3
InChIKeyXXKSYIHWRBBHIC-ZHWAJSETSA-N
MW326.37 g/mol
LogP-0.36
Rot. Bonds9

About (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid (PubChem CID 71752850) has the molecular formula C14H24O8 and a molecular weight of 326.37 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid
PubChem CID71752850
Molecular FormulaC14H24O8
Molecular Weight326.37 g/mol
Exact Mass326.18
IUPAC Name(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])CCC(CCC([2H])([2H])[2H])C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14-/m1/s1/i1D3,2D3
InChIKeyXXKSYIHWRBBHIC-ZHWAJSETSA-N
XLogP-0.36
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Lactobionic Acid
CID 7314
Ethyl beta-D-glucuronide
CID 18392195
Kaltostat
CID 6850754
D-maltobiono-1,5-lactone
CID 657034
Valproic acid glucuronide
CID 88111
L-Oleandrosyl-oleandolide
CID 443566
L-Olivosyl-oleandolide
CID 443565
beta-D-Glucopyranuronic acid, 1-(3-methylbutanoate)
CID 137383
Lactobionate
CID 40479693
octanoyl-beta-D-glucuronide
CID 127448
Digalacturonate
CID 439694
beta-D-GlcpA-(1->6)-beta-D-Galp
CID 70680285

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid (CID 71752850) is (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid is [2H]C([2H])([2H])CCC(CCC([2H])([2H])[2H])C(=O)O[C@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid?
The InChIKey is XXKSYIHWRBBHIC-ZHWAJSETSA-N. The full InChI is InChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14-/m1/s1/i1D3,2D3.
What are the key properties of (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid?
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[5,5,5-trideuterio-2-(3,3,3-trideuteriopropyl)pentanoyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 71752850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).