(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate

C9H11O7-3 — CID 156587266

IUPAC(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate
SMILESO=C([O-])CCCC[C@H](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)/p-3/t5-,7+/m0/s1
InChIKeyNLOCBSDWTSPKMJ-CAHLUQPWSA-K
MW231.18 g/mol
LogP-4.23
Rot. Bonds8

About (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate

(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate (PubChem CID 156587266) has the molecular formula C9H11O7-3 and a molecular weight of 231.18 g/mol. Its IUPAC name is (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate.

Molecular Properties

Compound Name(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate
PubChem CID156587266
Molecular FormulaC9H11O7-3
Molecular Weight231.18 g/mol
Exact Mass231.05
IUPAC Name(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate
SMILESO=C([O-])CCCC[C@H](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)/p-3/t5-,7+/m0/s1
InChIKeyNLOCBSDWTSPKMJ-CAHLUQPWSA-K
XLogP-4.23
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 5-4.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tricarboxylate?
The IUPAC name of (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate (CID 156587266) is (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate.
What is the SMILES notation for (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate?
The canonical SMILES for (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate is O=C([O-])CCCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].
What is the InChIKey of (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate?
The InChIKey is NLOCBSDWTSPKMJ-CAHLUQPWSA-K. 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)/p-3/t5-,7+/m0/s1.
What are the key properties of (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate?
(1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate has a molecular weight of 231.18 g/mol, XLogP of -4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-hydroxyhexane-1,2,6-tricarboxylate is sourced from PubChem (CID 156587266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).