[(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate

C17H24O4 — CID 11652238

IUPAC[(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate
SMILESCCC(=O)[C@@H](C)[C@H](CC)OC(=O)[C@@H](OC)c1ccccc1
InChIInChI=1S/C17H24O4/c1-5-14(18)12(3)15(6-2)21-17(19)16(20-4)13-10-8-7-9-11-13/h7-12,15-16H,5-6H2,1-4H3/t12-,15+,16+/m1/s1
InChIKeyAWQBAHOAPTVEKE-KCXAZCMYSA-N
MW292.38 g/mol
LogP3.31
Rot. Bonds8

About [(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate

[(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 11652238) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate
PubChem CID11652238
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate
SMILESCCC(=O)[C@@H](C)[C@H](CC)OC(=O)[C@@H](OC)c1ccccc1
InChIInChI=1S/C17H24O4/c1-5-14(18)12(3)15(6-2)21-17(19)16(20-4)13-10-8-7-9-11-13/h7-12,15-16H,5-6H2,1-4H3/t12-,15+,16+/m1/s1
InChIKeyAWQBAHOAPTVEKE-KCXAZCMYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate
CID 11418945
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-methoxy-2-phenylacetate
CID 97191713
(2-oxo-1-phenylbutyl) propanoate
CID 102378018
3-ethyl-1-methoxy-1-phenylpentan-2-one
CID 116751408
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821
N-(1-aminobutan-2-yl)-2-methoxy-2-phenylacetamide
CID 63753357
butan-2-yl 2-ethoxy-2-phenylacetate
CID 118039785
[(1S)-1-(2-bromophenyl)ethyl] (2S)-2-methoxy-2-phenylacetate
CID 10066387
CID 59883683
CID 59883683
1-[4-(difluoromethoxy)phenyl]ethyl 2-methoxy-2-phenylacetate
CID 60589371
(2R)-2-methoxy-2-phenylethanethioic S-acid
CID 10910184

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of [(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate (CID 11652238) is [(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate is CCC(=O)[C@@H](C)[C@H](CC)OC(=O)[C@@H](OC)c1ccccc1.
What is the InChIKey of [(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate?
The InChIKey is AWQBAHOAPTVEKE-KCXAZCMYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-14(18)12(3)15(6-2)21-17(19)16(20-4)13-10-8-7-9-11-13/h7-12,15-16H,5-6H2,1-4H3/t12-,15+,16+/m1/s1.
What are the key properties of [(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate?
[(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 292.38 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-methyl-5-oxoheptan-3-yl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 11652238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).