docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

C28H56O8 — CID 122611836

IUPACdocosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C22H44O2.C6H12O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;7-1-3(9)5(11)6(12)4(10)2-8/h2-21H2,1H3,(H,23,24);3,5-9,11-12H,1-2H2/t;3-,5+,6+/m.1/s1
InChIKeyVFKNVXSIRVWCCR-DDRVGYBHSA-N
MW520.75 g/mol
LogP4.52
Rot. Bonds25

About docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 122611836) has the molecular formula C28H56O8 and a molecular weight of 520.75 g/mol. Its IUPAC name is docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Namedocosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID122611836
Molecular FormulaC28H56O8
Molecular Weight520.75 g/mol
Exact Mass520.40
IUPAC Namedocosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C22H44O2.C6H12O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;7-1-3(9)5(11)6(12)4(10)2-8/h2-21H2,1H3,(H,23,24);3,5-9,11-12H,1-2H2/t;3-,5+,6+/m.1/s1
InChIKeyVFKNVXSIRVWCCR-DDRVGYBHSA-N
XLogP4.52
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 54.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one with MolForge

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Related Compounds

hexadecanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122612949
bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 170842262
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (CID 122611836) is docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is CCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is VFKNVXSIRVWCCR-DDRVGYBHSA-N. The full InChI is InChI=1S/C22H44O2.C6H12O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;7-1-3(9)5(11)6(12)4(10)2-8/h2-21H2,1H3,(H,23,24);3,5-9,11-12H,1-2H2/t;3-,5+,6+/m.1/s1.
What are the key properties of docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 520.75 g/mol, XLogP of 4.52, 25 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 122611836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).