methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate

C13H20O4 — CID 156582582

IUPACmethyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)C1=CC(=O)[C@@](C)(O)CC1
InChIInChI=1S/C13H20O4/c1-9(4-5-12(15)17-3)10-6-7-13(2,16)11(14)8-10/h8-9,16H,4-7H2,1-3H3/t9-,13-/m0/s1
InChIKeyJMEWTWWYMAVASU-ZANVPECISA-N
MW240.30 g/mol
LogP1.62
Rot. Bonds4

About methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate

methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate (PubChem CID 156582582) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate
PubChem CID156582582
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)C1=CC(=O)[C@@](C)(O)CC1
InChIInChI=1S/C13H20O4/c1-9(4-5-12(15)17-3)10-6-7-13(2,16)11(14)8-10/h8-9,16H,4-7H2,1-3H3/t9-,13-/m0/s1
InChIKeyJMEWTWWYMAVASU-ZANVPECISA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate?
The IUPAC name of methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate (CID 156582582) is methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate.
What is the SMILES notation for methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate?
The canonical SMILES for methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate is COC(=O)CC[C@H](C)C1=CC(=O)[C@@](C)(O)CC1.
What is the InChIKey of methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate?
The InChIKey is JMEWTWWYMAVASU-ZANVPECISA-N. The full InChI is InChI=1S/C13H20O4/c1-9(4-5-12(15)17-3)10-6-7-13(2,16)11(14)8-10/h8-9,16H,4-7H2,1-3H3/t9-,13-/m0/s1.
What are the key properties of methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate?
methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate has a molecular weight of 240.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(4S)-4-hydroxy-4-methyl-3-oxocyclohexen-1-yl]pentanoate is sourced from PubChem (CID 156582582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).