(2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H24O8 — CID 118353295

IUPAC(2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]CC([2H])([2H])C([2H])([2H])C([2H])(CCC)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-/m0/s1/i1D,3D2,5D2,7D/t7?,8-,9-,10+,11-,14-
InChIKeyXXKSYIHWRBBHIC-VJXGITITSA-N
MW326.37 g/mol
LogP-0.36
Rot. Bonds8

About (2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 118353295) has the molecular formula C14H24O8 and a molecular weight of 326.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID118353295
Molecular FormulaC14H24O8
Molecular Weight326.37 g/mol
Exact Mass326.18
IUPAC Name(2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]CC([2H])([2H])C([2H])([2H])C([2H])(CCC)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-/m0/s1/i1D,3D2,5D2,7D/t7?,8-,9-,10+,11-,14-
InChIKeyXXKSYIHWRBBHIC-VJXGITITSA-N
XLogP-0.36
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 118353295) is (2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is [2H]CC([2H])([2H])C([2H])([2H])C([2H])(CCC)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 (2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XXKSYIHWRBBHIC-VJXGITITSA-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-/m0/s1/i1D,3D2,5D2,7D/t7?,8-,9-,10+,11-,14-.
What are the key properties of (2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of -0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-(2,3,3,4,4,5-hexadeuterio-2-propylpentanoyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118353295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).