N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide

C20H31NO3 — CID 50971379

IUPACN-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
SMILESCOc1ccc([C@@H]2C[C@H](NC(C)=O)C[C@H](CC(C)C)O2)c(C)c1C
InChIInChI=1S/C20H31NO3/c1-12(2)9-17-10-16(21-15(5)22)11-20(24-17)18-7-8-19(23-6)14(4)13(18)3/h7-8,12,16-17,20H,9-11H2,1-6H3,(H,21,22)/t16-,17+,20+/m1/s1
InChIKeyPRDYDOZZZNUVQR-UWVAXJGDSA-N
MW333.47 g/mol
LogP4.08
Rot. Bonds5

About N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide

N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide (PubChem CID 50971379) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
PubChem CID50971379
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC NameN-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
SMILESCOc1ccc([C@@H]2C[C@H](NC(C)=O)C[C@H](CC(C)C)O2)c(C)c1C
InChIInChI=1S/C20H31NO3/c1-12(2)9-17-10-16(21-15(5)22)11-20(24-17)18-7-8-19(23-6)14(4)13(18)3/h7-8,12,16-17,20H,9-11H2,1-6H3,(H,21,22)/t16-,17+,20+/m1/s1
InChIKeyPRDYDOZZZNUVQR-UWVAXJGDSA-N
XLogP4.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide?
The IUPAC name of N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide (CID 50971379) is N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide?
The canonical SMILES for N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide is COc1ccc([C@@H]2C[C@H](NC(C)=O)C[C@H](CC(C)C)O2)c(C)c1C.
What is the InChIKey of N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide?
The InChIKey is PRDYDOZZZNUVQR-UWVAXJGDSA-N. The full InChI is InChI=1S/C20H31NO3/c1-12(2)9-17-10-16(21-15(5)22)11-20(24-17)18-7-8-19(23-6)14(4)13(18)3/h7-8,12,16-17,20H,9-11H2,1-6H3,(H,21,22)/t16-,17+,20+/m1/s1.
What are the key properties of N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide?
N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide has a molecular weight of 333.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,6S)-2-(4-methoxy-2,3-dimethylphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide is sourced from PubChem (CID 50971379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).