(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C22H42O8 — CID 57311987

IUPAC(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-22(29)20(26)18(24)17(23)19(25)21(27)28/h17-20,23-26H,2-16H2,1H3,(H,27,28)/t17-,18+,19+,20-/m1/s1
InChIKeyMNLYXTQHZFKKSH-FUMNGEBKSA-N
MW434.57 g/mol
LogP2.54
Rot. Bonds20

About (2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 57311987) has the molecular formula C22H42O8 and a molecular weight of 434.57 g/mol. Its IUPAC name is (2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID57311987
Molecular FormulaC22H42O8
Molecular Weight434.57 g/mol
Exact Mass434.29
IUPAC Name(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-22(29)20(26)18(24)17(23)19(25)21(27)28/h17-20,23-26H,2-16H2,1H3,(H,27,28)/t17-,18+,19+,20-/m1/s1
InChIKeyMNLYXTQHZFKKSH-FUMNGEBKSA-N
XLogP2.54
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
CID 175982190
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
octadecyl 2-chloro-2-hydroxyacetate
CID 174607709
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of (2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 57311987) is (2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for (2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for (2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is CCCCCCCCCCCCCCCCOC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is MNLYXTQHZFKKSH-FUMNGEBKSA-N. The full InChI is InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-22(29)20(26)18(24)17(23)19(25)21(27)28/h17-20,23-26H,2-16H2,1H3,(H,27,28)/t17-,18+,19+,20-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 434.57 g/mol, XLogP of 2.54, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 57311987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).