(3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid

C12H18O8 — CID 24832027

IUPAC(3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid
SMILESC[C@@H](C[C@H](CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7?,8+/m0/s1
InChIKeyUEYGDIASMOPQFG-YPVSKDHRSA-N
MW290.27 g/mol
LogP0.75
Rot. Bonds10

About (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid

(3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid (PubChem CID 24832027) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid.

Molecular Properties

Compound Name(3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid
PubChem CID24832027
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name(3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid
SMILESC[C@@H](C[C@H](CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7?,8+/m0/s1
InChIKeyUEYGDIASMOPQFG-YPVSKDHRSA-N
XLogP0.75
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid?
The IUPAC name of (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid (CID 24832027) is (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid.
What is the SMILES notation for (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid?
The canonical SMILES for (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid is C[C@@H](C[C@H](CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid?
The InChIKey is UEYGDIASMOPQFG-YPVSKDHRSA-N. The full InChI is InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7?,8+/m0/s1.
What are the key properties of (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid?
(3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 0.75, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7S)-octane-1,3,5,7-tetracarboxylic acid is sourced from PubChem (CID 24832027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).