[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate

C22H42O7 — CID 67315112

IUPAC[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)29-21-19(25)17(16-23)28-22(27)20(21)26/h17,19-23,25-27H,2-16H2,1H3/t17-,19-,20-,21+,22+/m1/s1
InChIKeyYILRDHSWEMKPAL-IWTFSIHTSA-N
MW418.57 g/mol
LogP2.81
Rot. Bonds16

About [(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate

[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate (PubChem CID 67315112) has the molecular formula C22H42O7 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
PubChem CID67315112
Molecular FormulaC22H42O7
Molecular Weight418.57 g/mol
Exact Mass418.29
IUPAC Name[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)29-21-19(25)17(16-23)28-22(27)20(21)26/h17,19-23,25-27H,2-16H2,1H3/t17-,19-,20-,21+,22+/m1/s1
InChIKeyYILRDHSWEMKPAL-IWTFSIHTSA-N
XLogP2.81
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate
CID 71599877
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
CID 54076031
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate
CID 59435884
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
CID 101497196
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
CID 177492515
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate (CID 67315112) is [(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate?
The InChIKey is YILRDHSWEMKPAL-IWTFSIHTSA-N. The full InChI is InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)29-21-19(25)17(16-23)28-22(27)20(21)26/h17,19-23,25-27H,2-16H2,1H3/t17-,19-,20-,21+,22+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate?
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate has a molecular weight of 418.57 g/mol, XLogP of 2.81, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate is sourced from PubChem (CID 67315112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).