methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate

C12H16O5 — CID 134979333

IUPACmethyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C12H16O5/c1-6-9-7(11(13)16-3)4-5-8(15-2)10(9)12(14)17-6/h4-10H,1-3H3/t6-,7?,8+,9+,10-/m0/s1
InChIKeyDSLJLBZEACFKFK-XFTQEBCSSA-N
MW240.25 g/mol
LogP0.54
Rot. Bonds2

About methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate

methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (PubChem CID 134979333) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
PubChem CID134979333
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C12H16O5/c1-6-9-7(11(13)16-3)4-5-8(15-2)10(9)12(14)17-6/h4-10H,1-3H3/t6-,7?,8+,9+,10-/m0/s1
InChIKeyDSLJLBZEACFKFK-XFTQEBCSSA-N
XLogP0.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,3aR,7R,7aR)-5-ethyl-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979334
methyl (1aS,2R,3S,3aR,6S,6aR,6bR)-2,6-dimethyl-4-oxo-2,3,3a,6,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 14362764
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate
CID 11230543
methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
CID 100968383
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
benzyl (1aS,2S,3S,3aS,4R,6aS,6bR)-2,4-dimethyl-6-oxo-2,3,3a,4,6a,6b-hexahydro-1aH-oxireno[2,3-e][2]benzofuran-3-carboxylate
CID 130351734
methyl 4-hydroxy-5-oxo-2H-furan-2-carboxylate
CID 90470554
methyl (3R,3aR,4R,7aR)-4-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-carboxylate
CID 102598595
methyl (3aR,4R,6aR)-2-amino-4-methyl-6-oxo-4,6a-dihydro-3aH-furo[3,4-b]furan-3-carboxylate
CID 12647646
(1S,3aS,4R,7aS)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylic acid
CID 131142747

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (CID 134979333) is methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is COC(=O)C1C=C[C@@H](OC)[C@@H]2C(=O)O[C@@H](C)[C@H]12.
What is the InChIKey of methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The InChIKey is DSLJLBZEACFKFK-XFTQEBCSSA-N. The full InChI is InChI=1S/C12H16O5/c1-6-9-7(11(13)16-3)4-5-8(15-2)10(9)12(14)17-6/h4-10H,1-3H3/t6-,7?,8+,9+,10-/m0/s1.
What are the key properties of methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 134979333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).