7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid

C13H24O6 — CID 86289768

IUPAC7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C13H24O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h9-11,13-15H,2-8H2,1H3,(H,16,17)/t9-,10+,11+,13+/m0/s1
InChIKeyXHPJAFLLEKUEFS-SBFPOUOMSA-N
MW276.33 g/mol
LogP0.89
Rot. Bonds8

About 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid

7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid (PubChem CID 86289768) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid.

Molecular Properties

Compound Name7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid
PubChem CID86289768
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C13H24O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h9-11,13-15H,2-8H2,1H3,(H,16,17)/t9-,10+,11+,13+/m0/s1
InChIKeyXHPJAFLLEKUEFS-SBFPOUOMSA-N
XLogP0.89
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid?
The IUPAC name of 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid (CID 86289768) is 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid.
What is the SMILES notation for 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid?
The canonical SMILES for 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid is C[C@@H]1O[C@@H](OCCCCCCC(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid?
The InChIKey is XHPJAFLLEKUEFS-SBFPOUOMSA-N. The full InChI is InChI=1S/C13H24O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h9-11,13-15H,2-8H2,1H3,(H,16,17)/t9-,10+,11+,13+/m0/s1.
What are the key properties of 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid?
7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid has a molecular weight of 276.33 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid is sourced from PubChem (CID 86289768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).