3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid

C22H42O7 — CID 58546576

IUPAC3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C22H42O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(15-18(23)24)29-22-21(27)20(26)19(25)16(2)28-22/h16-17,19-22,25-27H,3-15H2,1-2H3,(H,23,24)/t16?,17?,19-,20-,21?,22-/m0/s1
InChIKeyRNAIVFOMCOGUFM-CJQFIYFBSA-N
MW418.57 g/mol
LogP3.37
Rot. Bonds16

About 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid

3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid (PubChem CID 58546576) has the molecular formula C22H42O7 and a molecular weight of 418.57 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid.

Molecular Properties

Compound Name3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
PubChem CID58546576
Molecular FormulaC22H42O7
Molecular Weight418.57 g/mol
Exact Mass418.29
IUPAC Name3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
SMILESCCCCCCCCCCCCCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C22H42O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(15-18(23)24)29-22-21(27)20(26)19(25)16(2)28-22/h16-17,19-22,25-27H,3-15H2,1-2H3,(H,23,24)/t16?,17?,19-,20-,21?,22-/m0/s1
InChIKeyRNAIVFOMCOGUFM-CJQFIYFBSA-N
XLogP3.37
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
CID 58546575
3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
CID 163115320
(3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid
CID 129155809
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958
3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 90167608
4-hydroxy-8-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytridecan-2-one
CID 121326886

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?
The IUPAC name of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid (CID 58546576) is 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid.
What is the SMILES notation for 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?
The canonical SMILES for 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid is CCCCCCCCCCCCCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.
What is the InChIKey of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?
The InChIKey is RNAIVFOMCOGUFM-CJQFIYFBSA-N. The full InChI is InChI=1S/C22H42O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(15-18(23)24)29-22-21(27)20(26)19(25)16(2)28-22/h16-17,19-22,25-27H,3-15H2,1-2H3,(H,23,24)/t16?,17?,19-,20-,21?,22-/m0/s1.
What are the key properties of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid has a molecular weight of 418.57 g/mol, XLogP of 3.37, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid is sourced from PubChem (CID 58546576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).