(2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid

C25H36O6 — CID 57233375

IUPAC(2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid
SMILESCOCO[C@@H](C(O)C(C)(C)C)[C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C25H36O6/c1-25(2,3)23(26)21(31-17-29-4)22(24(27)28)30-15-9-5-6-10-18-13-14-19-11-7-8-12-20(19)16-18/h7-8,11-14,16,21-23,26H,5-6,9-10,15,17H2,1-4H3,(H,27,28)/t21-,22-,23?/m1/s1
InChIKeyGXEWWZPUEAXABG-WELAQSEPSA-N
MW432.56 g/mol
LogP4.42
Rot. Bonds13

About (2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid

(2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid (PubChem CID 57233375) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid
PubChem CID57233375
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid
SMILESCOCO[C@@H](C(O)C(C)(C)C)[C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C25H36O6/c1-25(2,3)23(26)21(31-17-29-4)22(24(27)28)30-15-9-5-6-10-18-13-14-19-11-7-8-12-20(19)16-18/h7-8,11-14,16,21-23,26H,5-6,9-10,15,17H2,1-4H3,(H,27,28)/t21-,22-,23?/m1/s1
InChIKeyGXEWWZPUEAXABG-WELAQSEPSA-N
XLogP4.42
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-4-[5-[4-(methoxymethoxy)-3,5-dimethylphenyl]pentylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67580551
2-(2-hydroxyethoxy)-4-[methyl(5-naphthalen-2-ylpentyl)amino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582396
2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582014
6-(8-methoxyoctyl)naphthalene-2-carboxylic acid
CID 151877744
3-(4-naphthalen-2-yloxybutoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-2-(2-oxopropoxy)butanoic acid
CID 67580830
2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581358
2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580698
2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid
CID 67580841
4-O-benzyl 1-O-tert-butyl (2R,3R)-3-(2-ethoxy-2-oxoethoxy)-2-(5-naphthalen-2-ylpentoxy)butanedioate
CID 54455531
sodium (2R,3R)-3-(2-hydroxyethoxy)-2-(5-naphthalen-2-ylpentoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoate
CID 139832542
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
(2R,3R)-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[methyl(5-naphthalen-2-ylpentyl)amino]-4-oxobutanoic acid
CID 67580531

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid?
The IUPAC name of (2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid (CID 57233375) is (2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid.
What is the SMILES notation for (2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid?
The canonical SMILES for (2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid is COCO[C@@H](C(O)C(C)(C)C)[C@@H](OCCCCCc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid?
The InChIKey is GXEWWZPUEAXABG-WELAQSEPSA-N. The full InChI is InChI=1S/C25H36O6/c1-25(2,3)23(26)21(31-17-29-4)22(24(27)28)30-15-9-5-6-10-18-13-14-19-11-7-8-12-20(19)16-18/h7-8,11-14,16,21-23,26H,5-6,9-10,15,17H2,1-4H3,(H,27,28)/t21-,22-,23?/m1/s1.
What are the key properties of (2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid?
(2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid has a molecular weight of 432.56 g/mol, XLogP of 4.42, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-hydroxy-3-(methoxymethoxy)-5,5-dimethyl-2-(5-naphthalen-2-ylpentoxy)hexanoic acid is sourced from PubChem (CID 57233375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).