[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate

C24H46O7 — CID 54074937

IUPAC[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)CC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H46O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)31-24(19(26)4-2)23(30)22(29)20(27)18-25/h20,22-25,27,29-30H,3-18H2,1-2H3/t20-,22-,23+,24+/m1/s1
InChIKeyMJAFZRVFJLMWPI-AZOUXBGGSA-N
MW446.63 g/mol
LogP3.43
Rot. Bonds21

About [(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate

[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate (PubChem CID 54074937) has the molecular formula C24H46O7 and a molecular weight of 446.63 g/mol. Its IUPAC name is [(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate.

Molecular Properties

Compound Name[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
PubChem CID54074937
Molecular FormulaC24H46O7
Molecular Weight446.63 g/mol
Exact Mass446.32
IUPAC Name[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)CC)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H46O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)31-24(19(26)4-2)23(30)22(29)20(27)18-25/h20,22-25,27,29-30H,3-18H2,1-2H3/t20-,22-,23+,24+/m1/s1
InChIKeyMJAFZRVFJLMWPI-AZOUXBGGSA-N
XLogP3.43
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.43
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,3S,4R,5R)-1-(docosylamino)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadecanoate
CID 54452602
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
(2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
CID 46927640
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate?
The IUPAC name of [(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate (CID 54074937) is [(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate.
What is the SMILES notation for [(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate?
The canonical SMILES for [(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H](C(=O)CC)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate?
The InChIKey is MJAFZRVFJLMWPI-AZOUXBGGSA-N. The full InChI is InChI=1S/C24H46O7/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)31-24(19(26)4-2)23(30)22(29)20(27)18-25/h20,22-25,27,29-30H,3-18H2,1-2H3/t20-,22-,23+,24+/m1/s1.
What are the key properties of [(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate?
[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate has a molecular weight of 446.63 g/mol, XLogP of 3.43, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate is sourced from PubChem (CID 54074937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).