(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid

C27H52O6 — CID 86289709

IUPAC(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
SMILESC[C@H](CCCCCCCCCCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C27H52O6/c1-22(32-27-25(29)21-24(28)23(2)33-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(30)31/h22-25,27-29H,3-21H2,1-2H3,(H,30,31)/t22-,23+,24-,25-,27-/m1/s1
InChIKeyNISHIBVYPLRXFI-VYXBAIFMSA-N
MW472.71 g/mol
LogP6.35
Rot. Bonds21

About (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid

(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid (PubChem CID 86289709) has the molecular formula C27H52O6 and a molecular weight of 472.71 g/mol. Its IUPAC name is (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid.

Molecular Properties

Compound Name(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
PubChem CID86289709
Molecular FormulaC27H52O6
Molecular Weight472.71 g/mol
Exact Mass472.38
IUPAC Name(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
SMILESC[C@H](CCCCCCCCCCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C27H52O6/c1-22(32-27-25(29)21-24(28)23(2)33-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(30)31/h22-25,27-29H,3-21H2,1-2H3,(H,30,31)/t22-,23+,24-,25-,27-/m1/s1
InChIKeyNISHIBVYPLRXFI-VYXBAIFMSA-N
XLogP6.35
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(8R)-8-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 90448377
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
CID 71514784
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479
13-(3,5-dihydroxy-6-methyloxan-2-yl)oxytetradec-2-enoic acid
CID 162822051
16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
CID 162822049
(26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide
CID 118797965
(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 122544007
8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
CID 144528453
19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid
CID 162822019
9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 144528411
(10R)-10-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,8-dihydroxyundecanoic acid
CID 71261896
(2R,3R,5R,6S)-2-[(2R)-7-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]oxy-6-methyloxane-3,5-diol
CID 11682306

Frequently Asked Questions

What is the IUPAC name of (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid?
The IUPAC name of (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid (CID 86289709) is (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid.
What is the SMILES notation for (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid?
The canonical SMILES for (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid is C[C@H](CCCCCCCCCCCCCCCCCCC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid?
The InChIKey is NISHIBVYPLRXFI-VYXBAIFMSA-N. The full InChI is InChI=1S/C27H52O6/c1-22(32-27-25(29)21-24(28)23(2)33-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26(30)31/h22-25,27-29H,3-21H2,1-2H3,(H,30,31)/t22-,23+,24-,25-,27-/m1/s1.
What are the key properties of (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid?
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid has a molecular weight of 472.71 g/mol, XLogP of 6.35, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid is sourced from PubChem (CID 86289709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).