9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid

C15H28O6 — CID 144528411

IUPAC9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
SMILESCC1OC(OCCCCCCCCC(=O)O)[C@@H](O)CC1O
InChIInChI=1S/C15H28O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h11-13,15-17H,2-10H2,1H3,(H,18,19)/t11?,12?,13-,15?/m0/s1
InChIKeyWGGIJTBDSYSSPD-WRSKWOSUSA-N
MW304.38 g/mol
LogP1.67
Rot. Bonds10

About 9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid

9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid (PubChem CID 144528411) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is 9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid.

Molecular Properties

Compound Name9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
PubChem CID144528411
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
SMILESCC1OC(OCCCCCCCCC(=O)O)[C@@H](O)CC1O
InChIInChI=1S/C15H28O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h11-13,15-17H,2-10H2,1H3,(H,18,19)/t11?,12?,13-,15?/m0/s1
InChIKeyWGGIJTBDSYSSPD-WRSKWOSUSA-N
XLogP1.67
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.67
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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Related Compounds

8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
CID 144528453
19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid
CID 162822019
20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid
CID 162822006
21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid
CID 163087442
(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
CID 86289850
(8R)-8-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 90448377
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
CID 71514784
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
CID 59891658
6-(3,4-dimethylcyclohexyl)oxyhexanoic acid
CID 64747074
(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 122544007
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479

Frequently Asked Questions

What is the IUPAC name of 9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid?
The IUPAC name of 9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid (CID 144528411) is 9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid.
What is the SMILES notation for 9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid?
The canonical SMILES for 9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid is CC1OC(OCCCCCCCCC(=O)O)[C@@H](O)CC1O.
What is the InChIKey of 9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid?
The InChIKey is WGGIJTBDSYSSPD-WRSKWOSUSA-N. The full InChI is InChI=1S/C15H28O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h11-13,15-17H,2-10H2,1H3,(H,18,19)/t11?,12?,13-,15?/m0/s1.
What are the key properties of 9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid?
9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid has a molecular weight of 304.38 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid is sourced from PubChem (CID 144528411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).