methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate

C12H12O4 — CID 907846

IUPACmethyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCOC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C12H12O4/c1-12(11(14)15-2)7-8-5-3-4-6-9(8)10(13)16-12/h3-6H,7H2,1-2H3/t12-/m0/s1
InChIKeyWAFWIJMZCNUWSJ-LBPRGKRZSA-N
MW220.22 g/mol
LogP1.33
Rot. Bonds1

About methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate

methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate (PubChem CID 907846) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
PubChem CID907846
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCOC(=O)[C@]1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C12H12O4/c1-12(11(14)15-2)7-8-5-3-4-6-9(8)10(13)16-12/h3-6H,7H2,1-2H3/t12-/m0/s1
InChIKeyWAFWIJMZCNUWSJ-LBPRGKRZSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 55360247
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
(3S)-N-(2-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 7263264
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
CID 24680936
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
(5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 2983064
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The IUPAC name of methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate (CID 907846) is methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The canonical SMILES for methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate is COC(=O)[C@]1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The InChIKey is WAFWIJMZCNUWSJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H12O4/c1-12(11(14)15-2)7-8-5-3-4-6-9(8)10(13)16-12/h3-6H,7H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate?
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate is sourced from PubChem (CID 907846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).