1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate

C24H24O4 — CID 100987751

IUPAC1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate
SMILESCOC(=O)CC(CC(=O)O[C@H](C)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C24H24O4/c1-17(21-14-8-12-19-11-6-7-13-22(19)21)28-24(26)16-20(15-23(25)27-2)18-9-4-3-5-10-18/h3-14,17,20H,15-16H2,1-2H3/t17-,20?/m1/s1
InChIKeyCIYWGQSZTKQJFF-DIAVIDTQSA-N
MW376.45 g/mol
LogP5.18
Rot. Bonds7

About 1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate

1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate (PubChem CID 100987751) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate
PubChem CID100987751
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate
SMILESCOC(=O)CC(CC(=O)O[C@H](C)c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C24H24O4/c1-17(21-14-8-12-19-11-6-7-13-22(19)21)28-24(26)16-20(15-23(25)27-2)18-9-4-3-5-10-18/h3-14,17,20H,15-16H2,1-2H3/t17-,20?/m1/s1
InChIKeyCIYWGQSZTKQJFF-DIAVIDTQSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate
CID 89115369
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477
1-naphthalen-1-ylethyl carbamate
CID 14959373
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
CID 10852177
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
1-naphthalen-1-ylethyl N-prop-2-ynylcarbamate
CID 140556231
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
1-aminoethyl 2-naphthalen-1-yl-2-phenylacetate
CID 69049532
[(1S)-2,2-dimethyl-1-naphthalen-1-ylpropyl] N-[(1S)-1-phenylethyl]carbamate
CID 101003138

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate?
The IUPAC name of 1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate (CID 100987751) is 1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate?
The canonical SMILES for 1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate is COC(=O)CC(CC(=O)O[C@H](C)c1cccc2ccccc12)c1ccccc1.
What is the InChIKey of 1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate?
The InChIKey is CIYWGQSZTKQJFF-DIAVIDTQSA-N. The full InChI is InChI=1S/C24H24O4/c1-17(21-14-8-12-19-11-6-7-13-22(19)21)28-24(26)16-20(15-23(25)27-2)18-9-4-3-5-10-18/h3-14,17,20H,15-16H2,1-2H3/t17-,20?/m1/s1.
What are the key properties of 1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate?
1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate has a molecular weight of 376.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate is sourced from PubChem (CID 100987751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).