ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate

C13H18O4 — CID 102264125

IUPACethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)OCC[C@H]2C=C[C@H]1C
InChIInChI=1S/C13H18O4/c1-3-16-12(14)10-8(2)4-5-9-6-7-17-13(15)11(9)10/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9-,10+,11+/m1/s1
InChIKeyVSOZQBCRTPEXHA-ZNSHCXBVSA-N
MW238.28 g/mol
LogP1.55
Rot. Bonds2

About ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate

ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate (PubChem CID 102264125) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
PubChem CID102264125
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)OCC[C@H]2C=C[C@H]1C
InChIInChI=1S/C13H18O4/c1-3-16-12(14)10-8(2)4-5-9-6-7-17-13(15)11(9)10/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9-,10+,11+/m1/s1
InChIKeyVSOZQBCRTPEXHA-ZNSHCXBVSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate with MolForge

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Related Compounds

ethyl (3aS,4S,5S,7aS)-5-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 102595651
methyl (4aS,8R,8aR)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate
CID 102264119
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
1-O-ethyl 6-O-methyl (1S,2S,6S,8S)-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1,6-dicarboxylate
CID 10447272
(8S)-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylic acid
CID 89019578
ethyl 2-[(2-oxooxolan-3-yl)amino]acetate
CID 43825792
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate?
The IUPAC name of ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate (CID 102264125) is ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate.
What is the SMILES notation for ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate?
The canonical SMILES for ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)OCC[C@H]2C=C[C@H]1C.
What is the InChIKey of ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate?
The InChIKey is VSOZQBCRTPEXHA-ZNSHCXBVSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-12(14)10-8(2)4-5-9-6-7-17-13(15)11(9)10/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9-,10+,11+/m1/s1.
What are the key properties of ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate?
ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,7R,8S,8aS)-7-methyl-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxylate is sourced from PubChem (CID 102264125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).