8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid

C15H28O7 — CID 162822016

IUPAC8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid
SMILESCC(CCCCC(O)CC(=O)O)OC1OC(C)C(O)CC1O
InChIInChI=1S/C15H28O7/c1-9(5-3-4-6-11(16)7-14(19)20)21-15-13(18)8-12(17)10(2)22-15/h9-13,15-18H,3-8H2,1-2H3,(H,19,20)
InChIKeyWNUSOZJRAZSLBP-UHFFFAOYSA-N
MW320.38 g/mol
LogP0.64
Rot. Bonds9

About 8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid

8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid (PubChem CID 162822016) has the molecular formula C15H28O7 and a molecular weight of 320.38 g/mol. Its IUPAC name is 8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid.

Molecular Properties

Compound Name8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid
PubChem CID162822016
Molecular FormulaC15H28O7
Molecular Weight320.38 g/mol
Exact Mass320.18
IUPAC Name8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid
SMILESCC(CCCCC(O)CC(=O)O)OC1OC(C)C(O)CC1O
InChIInChI=1S/C15H28O7/c1-9(5-3-4-6-11(16)7-14(19)20)21-15-13(18)8-12(17)10(2)22-15/h9-13,15-18H,3-8H2,1-2H3,(H,19,20)
InChIKeyWNUSOZJRAZSLBP-UHFFFAOYSA-N
XLogP0.64
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid?
The IUPAC name of 8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid (CID 162822016) is 8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid.
What is the SMILES notation for 8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid?
The canonical SMILES for 8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid is CC(CCCCC(O)CC(=O)O)OC1OC(C)C(O)CC1O.
What is the InChIKey of 8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid?
The InChIKey is WNUSOZJRAZSLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O7/c1-9(5-3-4-6-11(16)7-14(19)20)21-15-13(18)8-12(17)10(2)22-15/h9-13,15-18H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid?
8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid has a molecular weight of 320.38 g/mol, XLogP of 0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxynonanoic acid is sourced from PubChem (CID 162822016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).