(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid

C9H14O7 — CID 24892805

IUPAC(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid
SMILESO=C(O)CCCCC(C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/t5?,7-/m1/s1
InChIKeyNLOCBSDWTSPKMJ-NQPNHJOESA-N
MW234.20 g/mol
LogP-0.22
Rot. Bonds8

About (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid

(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid (PubChem CID 24892805) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid
PubChem CID24892805
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid
SMILESO=C(O)CCCCC(C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/t5?,7-/m1/s1
InChIKeyNLOCBSDWTSPKMJ-NQPNHJOESA-N
XLogP-0.22
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid?
The IUPAC name of (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid (CID 24892805) is (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid.
What is the SMILES notation for (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid?
The canonical SMILES for (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid is O=C(O)CCCCC(C(=O)O)[C@@H](O)C(=O)O.
What is the InChIKey of (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid?
The InChIKey is NLOCBSDWTSPKMJ-NQPNHJOESA-N. The full InChI is InChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/t5?,7-/m1/s1.
What are the key properties of (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid?
(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid has a molecular weight of 234.20 g/mol, XLogP of -0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylic acid is sourced from PubChem (CID 24892805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).