1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one

C20H38O5 — CID 159949969

IUPAC1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one
SMILESCCCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C20H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)14-17-19(23)20(24)18(15-21)25-17/h17-21,23-24H,2-15H2,1H3/t17-,18-,19+,20+/m1/s1
InChIKeyOBZCRZRVVKTGKY-ZRNYENFQSA-N
MW358.52 g/mol
LogP3.13
Rot. Bonds15

About 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one (PubChem CID 159949969) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one
PubChem CID159949969
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one
SMILESCCCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C20H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)14-17-19(23)20(24)18(15-21)25-17/h17-21,23-24H,2-15H2,1H3/t17-,18-,19+,20+/m1/s1
InChIKeyOBZCRZRVVKTGKY-ZRNYENFQSA-N
XLogP3.13
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.13
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

1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 45378468
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
N-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-N-methyldecanamide
CID 122549823
(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
(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
1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one
CID 158868203
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one (CID 159949969) is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one is CCCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one?
The InChIKey is OBZCRZRVVKTGKY-ZRNYENFQSA-N. The full InChI is InChI=1S/C20H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)14-17-19(23)20(24)18(15-21)25-17/h17-21,23-24H,2-15H2,1H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one?
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one has a molecular weight of 358.52 g/mol, XLogP of 3.13, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one is sourced from PubChem (CID 159949969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).