2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid

C28H37NO5 — CID 163646850

IUPAC2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
SMILESCCCC(C)(OC[C@@H]1CCC[C@H](OCc2nc(C3=CC=C4C=CC=CC4C3)oc2C)C1)C(=O)O
InChIInChI=1S/C28H37NO5/c1-4-14-28(3,27(30)31)33-17-20-8-7-11-24(15-20)32-18-25-19(2)34-26(29-25)23-13-12-21-9-5-6-10-22(21)16-23/h5-6,9-10,12-13,20,22,24H,4,7-8,11,14-18H2,1-3H3,(H,30,31)/t20-,22?,24+,28?/m1/s1
InChIKeyIIYOFTKEDWBVTH-JTIMZVSMSA-N
MW467.61 g/mol
LogP6.17
Rot. Bonds10

About 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid

2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid (PubChem CID 163646850) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
PubChem CID163646850
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
SMILESCCCC(C)(OC[C@@H]1CCC[C@H](OCc2nc(C3=CC=C4C=CC=CC4C3)oc2C)C1)C(=O)O
InChIInChI=1S/C28H37NO5/c1-4-14-28(3,27(30)31)33-17-20-8-7-11-24(15-20)32-18-25-19(2)34-26(29-25)23-13-12-21-9-5-6-10-22(21)16-23/h5-6,9-10,12-13,20,22,24H,4,7-8,11,14-18H2,1-3H3,(H,30,31)/t20-,22?,24+,28?/m1/s1
InChIKeyIIYOFTKEDWBVTH-JTIMZVSMSA-N
XLogP6.17
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid with MolForge

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Related Compounds

2,2-dimethyl-4-[3-[[5-methyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]butanoic acid
CID 142936149
3-[3-[[2-[4-(1,1-Difluoroprop-2-enoxy)-6-methylcyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-ethoxypropanoic acid
CID 162579883
4-[3-[[5-Methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol
CID 162579885
Tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate;ethane
CID 142936137
ethane;2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 142936144
Tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate
CID 142936164
acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 142936169
1-[[3-[[5-Methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid
CID 142936181
Tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohepta-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoate
CID 142936138
2-[[3-[[2-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 142936145
2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
CID 142936170

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
The IUPAC name of 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid (CID 163646850) is 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
The canonical SMILES for 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid is CCCC(C)(OC[C@@H]1CCC[C@H](OCc2nc(C3=CC=C4C=CC=CC4C3)oc2C)C1)C(=O)O.
What is the InChIKey of 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
The InChIKey is IIYOFTKEDWBVTH-JTIMZVSMSA-N. The full InChI is InChI=1S/C28H37NO5/c1-4-14-28(3,27(30)31)33-17-20-8-7-11-24(15-20)32-18-25-19(2)34-26(29-25)23-13-12-21-9-5-6-10-22(21)16-23/h5-6,9-10,12-13,20,22,24H,4,7-8,11,14-18H2,1-3H3,(H,30,31)/t20-,22?,24+,28?/m1/s1.
What are the key properties of 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid?
2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid has a molecular weight of 467.61 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid is sourced from PubChem (CID 163646850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).