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

C16H30O6 — CID 86289687

IUPAC(9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid
SMILESC[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C16H30O6/c1-11(8-6-4-3-5-7-9-15(19)20)21-16-14(18)10-13(17)12(2)22-16/h11-14,16-18H,3-10H2,1-2H3,(H,19,20)/t11-,12+,13-,14-,16-/m1/s1
InChIKeyUMKVAMCFIAMCAV-JTTNIQEDSA-N
MW318.41 g/mol
LogP2.06
Rot. Bonds10

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

(9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid (PubChem CID 86289687) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is (9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid.

Molecular Properties

Compound Name(9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid
PubChem CID86289687
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name(9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid
SMILESC[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C16H30O6/c1-11(8-6-4-3-5-7-9-15(19)20)21-16-14(18)10-13(17)12(2)22-16/h11-14,16-18H,3-10H2,1-2H3,(H,19,20)/t11-,12+,13-,14-,16-/m1/s1
InChIKeyUMKVAMCFIAMCAV-JTTNIQEDSA-N
XLogP2.06
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.06
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 (9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid?
The IUPAC name of (9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid (CID 86289687) is (9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid.
What is the SMILES notation for (9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid?
The canonical SMILES for (9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid is C[C@H](CCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of (9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid?
The InChIKey is UMKVAMCFIAMCAV-JTTNIQEDSA-N. The full InChI is InChI=1S/C16H30O6/c1-11(8-6-4-3-5-7-9-15(19)20)21-16-14(18)10-13(17)12(2)22-16/h11-14,16-18H,3-10H2,1-2H3,(H,19,20)/t11-,12+,13-,14-,16-/m1/s1.
What are the key properties of (9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid?
(9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid has a molecular weight of 318.41 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydecanoic acid is sourced from PubChem (CID 86289687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).