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

C22H42O8 — CID 141327554

IUPAC[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-22(28)21(27)20(26)19(25)17(16-23)29-22/h17,19-21,23,25-28H,2-16H2,1H3/t17-,19-,20+,21+,22+/m1/s1
InChIKeyALWXMXSUTXVMID-ICGSVKGVSA-N
MW434.57 g/mol
LogP2.13
Rot. Bonds16

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

[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate (PubChem CID 141327554) has the molecular formula C22H42O8 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
PubChem CID141327554
Molecular FormulaC22H42O8
Molecular Weight434.57 g/mol
Exact Mass434.29
IUPAC Name[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-22(28)21(27)20(26)19(25)17(16-23)29-22/h17,19-21,23,25-28H,2-16H2,1H3/t17-,19-,20+,21+,22+/m1/s1
InChIKeyALWXMXSUTXVMID-ICGSVKGVSA-N
XLogP2.13
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate
CID 140550027
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
CID 140975930
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] decanoate
CID 66838115
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] decanoate
CID 175195113
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate
CID 175188531
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-bromoacetate
CID 142714224
bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
CID 174160033
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate
CID 140568587
[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate
CID 18391535
1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
CID 70125654
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 70128067

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate?
The IUPAC name of [(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate (CID 141327554) is [(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate?
The InChIKey is ALWXMXSUTXVMID-ICGSVKGVSA-N. The full InChI is InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-22(28)21(27)20(26)19(25)17(16-23)29-22/h17,19-21,23,25-28H,2-16H2,1H3/t17-,19-,20+,21+,22+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate?
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate has a molecular weight of 434.57 g/mol, XLogP of 2.13, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate is sourced from PubChem (CID 141327554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).