1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one

C19H36O6 — CID 45378468

IUPAC1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
SMILESCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H36O6/c1-2-3-4-5-6-7-8-9-10-11-14(21)12-15-17(22)19(24)18(23)16(13-20)25-15/h15-20,22-24H,2-13H2,1H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyJQLSFJPLAKUXJK-ZSXDVEMLSA-N
MW360.49 g/mol
LogP1.71
Rot. Bonds13

About 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one

1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one (PubChem CID 45378468) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
PubChem CID45378468
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
SMILESCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H36O6/c1-2-3-4-5-6-7-8-9-10-11-14(21)12-15-17(22)19(24)18(23)16(13-20)25-15/h15-20,22-24H,2-13H2,1H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyJQLSFJPLAKUXJK-ZSXDVEMLSA-N
XLogP1.71
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one
CID 159949969
1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one
CID 24759317
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]heptan-2-one
CID 45378596
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
CID 157434442
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
N-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70985585
N-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-N-methyldecanamide
CID 122549823
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 170429915
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecaneperoxoate
CID 130296995

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one (CID 45378468) is 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one is CCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one?
The InChIKey is JQLSFJPLAKUXJK-ZSXDVEMLSA-N. The full InChI is InChI=1S/C19H36O6/c1-2-3-4-5-6-7-8-9-10-11-14(21)12-15-17(22)19(24)18(23)16(13-20)25-15/h15-20,22-24H,2-13H2,1H3/t15-,16-,17+,18+,19-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one?
1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one has a molecular weight of 360.49 g/mol, XLogP of 1.71, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one is sourced from PubChem (CID 45378468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).