methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate

C10H18O4 — CID 10888961

IUPACmethyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate
SMILESCOC(=O)C[C@H](C)[C@@H](OC)C(C)C=O
InChIInChI=1S/C10H18O4/c1-7(5-9(12)13-3)10(14-4)8(2)6-11/h6-8,10H,5H2,1-4H3/t7-,8?,10+/m0/s1
InChIKeyCXNDTOOZKHBECS-HKJUDDBKSA-N
MW202.25 g/mol
LogP1.04
Rot. Bonds6

About methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate

methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate (PubChem CID 10888961) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate
PubChem CID10888961
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate
SMILESCOC(=O)C[C@H](C)[C@@H](OC)C(C)C=O
InChIInChI=1S/C10H18O4/c1-7(5-9(12)13-3)10(14-4)8(2)6-11/h6-8,10H,5H2,1-4H3/t7-,8?,10+/m0/s1
InChIKeyCXNDTOOZKHBECS-HKJUDDBKSA-N
XLogP1.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-isopropyl-3-methoxy-cyclopropanecarboxylate
CID 582201
dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate
CID 90049974
Isopropyl 3-formylhexanoate
CID 121342885
Methyl 3-methoxy-5-methylhexanoate
CID 21678130
Methyl 3-acetoxy-2-methyl-6-oxohexanoate
CID 24808796
Dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-oxohexanoate
CID 134987536
Propan-2-yl 3-formyl-5-methylhexanoate
CID 166444736
methyl (3S)-3-methoxy-5-methylhexanoate
CID 642262
Methyl 4,6-diacetyloxy-2-methylhexanoate
CID 12570633
Methyl 3-methoxy-4-methylhexanoate
CID 21678129
[(3S)-2-methylpentan-3-yl] (3R)-3-methyl-6-oxohexanoate
CID 46196853

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate?
The IUPAC name of methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate (CID 10888961) is methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate.
What is the SMILES notation for methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate?
The canonical SMILES for methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate is COC(=O)C[C@H](C)[C@@H](OC)C(C)C=O.
What is the InChIKey of methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate?
The InChIKey is CXNDTOOZKHBECS-HKJUDDBKSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(5-9(12)13-3)10(14-4)8(2)6-11/h6-8,10H,5H2,1-4H3/t7-,8?,10+/m0/s1.
What are the key properties of methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate?
methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate has a molecular weight of 202.25 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5R)-4-methoxy-3,5-dimethyl-6-oxohexanoate is sourced from PubChem (CID 10888961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).