[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate

C22H40O6 — CID 11025777

IUPAC[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)28-17-19-22(26)21(25)18(23)16-27-19/h19,21-22,25-26H,2-17H2,1H3/t19-,21-,22-/m1/s1
InChIKeyXERMPXRGONDPAR-CEMLEFRQSA-N
MW400.56 g/mol
LogP3.70
Rot. Bonds16

About [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate

[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate (PubChem CID 11025777) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate
PubChem CID11025777
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Name[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)28-17-19-22(26)21(25)18(23)16-27-19/h19,21-22,25-26H,2-17H2,1H3/t19-,21-,22-/m1/s1
InChIKeyXERMPXRGONDPAR-CEMLEFRQSA-N
XLogP3.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl butanoate
CID 24885983
[(3R,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl propanoate
CID 59906311
[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219609
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219584
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl decanoate
CID 67843310
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 129219674
[(2R,3S,4S,5R)-5-(decanoyloxymethyl)-3,4,5-trihydroxyoxolan-2-yl]methyl decanoate
CID 101270280
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate?
The IUPAC name of [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate (CID 11025777) is [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate.
What is the SMILES notation for [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate?
The canonical SMILES for [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate?
The InChIKey is XERMPXRGONDPAR-CEMLEFRQSA-N. The full InChI is InChI=1S/C22H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)28-17-19-22(26)21(25)18(23)16-27-19/h19,21-22,25-26H,2-17H2,1H3/t19-,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate?
[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate has a molecular weight of 400.56 g/mol, XLogP of 3.70, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 11025777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).