[(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate

C31H35NO7 — CID 153050448

IUPAC[(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate
SMILESCC[C@H](Cc1ccccc1)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)CCC(=O)c1nccc(OC)c1OC(C)=O
InChIInChI=1S/C31H35NO7/c1-5-24(20-23-12-8-6-9-13-23)30(39-25-14-10-7-11-15-25)21(2)37-28(35)17-16-26(34)29-31(38-22(3)33)27(36-4)18-19-32-29/h6-15,18-19,21,24,30H,5,16-17,20H2,1-4H3/t21-,24+,30-/m0/s1
InChIKeyVHLJNCFGGJLMJU-DWJZLWSHSA-N
MW533.62 g/mol
LogP5.63
Rot. Bonds14

About [(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate

[(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate (PubChem CID 153050448) has the molecular formula C31H35NO7 and a molecular weight of 533.62 g/mol. Its IUPAC name is [(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate
PubChem CID153050448
Molecular FormulaC31H35NO7
Molecular Weight533.62 g/mol
Exact Mass533.24
IUPAC Name[(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate
SMILESCC[C@H](Cc1ccccc1)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)CCC(=O)c1nccc(OC)c1OC(C)=O
InChIInChI=1S/C31H35NO7/c1-5-24(20-23-12-8-6-9-13-23)30(39-25-14-10-7-11-15-25)21(2)37-28(35)17-16-26(34)29-31(38-22(3)33)27(36-4)18-19-32-29/h6-15,18-19,21,24,30H,5,16-17,20H2,1-4H3/t21-,24+,30-/m0/s1
InChIKeyVHLJNCFGGJLMJU-DWJZLWSHSA-N
XLogP5.63
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 157083794
[(2S,3R)-4-ethyl-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466627
[(2S,3R)-4-ethyl-3-(4-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465986
[(2S,3S,4S)-4-methoxy-3-phenoxyhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121465979
[(2S,3R)-4-ethyl-3-(3-phenylphenoxy)hexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methylbutanoate
CID 121466004
[(2S,3S,4S)-3-phenoxy-4-propoxyhexan-2-yl] (2R)-4-[4-methoxy-3-(3-methoxypropanoyloxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 148523775
(2-carbamoyl-4-methoxy-3-pyridinyl) acetate;[3-(2,4-dichlorophenoxy)-4-ethylhexan-2-yl] propanoate
CID 145114524
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
[(1R,2S)-1-methoxy-1-phenylpropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147923201
(3-benzyl-4-phenylbutan-2-yl) (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]butanoate
CID 121463006
[4-(3-fluorophenyl)-3-[(3-fluorophenyl)methyl]butan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 148962766
[(2S,3R)-4-ethyl-3-(4-fluorophenoxy)hexan-2-yl] (2R)-4-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 159649461

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate?
The IUPAC name of [(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate (CID 153050448) is [(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate.
What is the SMILES notation for [(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate?
The canonical SMILES for [(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate is CC[C@H](Cc1ccccc1)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)CCC(=O)c1nccc(OC)c1OC(C)=O.
What is the InChIKey of [(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate?
The InChIKey is VHLJNCFGGJLMJU-DWJZLWSHSA-N. The full InChI is InChI=1S/C31H35NO7/c1-5-24(20-23-12-8-6-9-13-23)30(39-25-14-10-7-11-15-25)21(2)37-28(35)17-16-26(34)29-31(38-22(3)33)27(36-4)18-19-32-29/h6-15,18-19,21,24,30H,5,16-17,20H2,1-4H3/t21-,24+,30-/m0/s1.
What are the key properties of [(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate?
[(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate has a molecular weight of 533.62 g/mol, XLogP of 5.63, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-benzyl-3-phenoxyhexan-2-yl] 4-(3-acetyloxy-4-methoxy-2-pyridinyl)-4-oxobutanoate is sourced from PubChem (CID 153050448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).