methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate

C14H22O4 — CID 1426622

IUPACmethyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]2CC[C@H](C)C[C@H]12
InChIInChI=1S/C14H22O4/c1-8-5-6-10-9(7-8)11(12(15)17-4)13(16)18-14(10,2)3/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11-/m0/s1
InChIKeyOEAUBIXFHFHULA-MMWGEVLESA-N
MW254.33 g/mol
LogP2.16
Rot. Bonds1

About methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate

methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate (PubChem CID 1426622) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate
PubChem CID1426622
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]2CC[C@H](C)C[C@H]12
InChIInChI=1S/C14H22O4/c1-8-5-6-10-9(7-8)11(12(15)17-4)13(16)18-14(10,2)3/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11-/m0/s1
InChIKeyOEAUBIXFHFHULA-MMWGEVLESA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate with MolForge

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Related Compounds

(4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide
CID 101109651
methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
CID 102120144
methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate
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cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229
methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 597176
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266
4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
CID 121340104
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate
CID 130961772
methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate
CID 130126120

Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate?
The IUPAC name of methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate (CID 1426622) is methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate.
What is the SMILES notation for methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate?
The canonical SMILES for methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate is COC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]2CC[C@H](C)C[C@H]12.
What is the InChIKey of methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate?
The InChIKey is OEAUBIXFHFHULA-MMWGEVLESA-N. The full InChI is InChI=1S/C14H22O4/c1-8-5-6-10-9(7-8)11(12(15)17-4)13(16)18-14(10,2)3/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11-/m0/s1.
What are the key properties of methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate?
methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate is sourced from PubChem (CID 1426622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).