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

C12H16O4 — CID 134980620

IUPACmethyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C=C[C@@H](C)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C12H16O4/c1-6-4-5-8(11(13)15-3)10-7(2)16-12(14)9(6)10/h4-10H,1-3H3/t6-,7+,8?,9+,10-/m1/s1
InChIKeyCSWFFTDUVABFME-ZPLVXUIDSA-N
MW224.26 g/mol
LogP1.16
Rot. Bonds1

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

methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (PubChem CID 134980620) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
PubChem CID134980620
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
SMILESCOC(=O)C1C=C[C@@H](C)[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C12H16O4/c1-6-4-5-8(11(13)15-3)10-7(2)16-12(14)9(6)10/h4-10H,1-3H3/t6-,7+,8?,9+,10-/m1/s1
InChIKeyCSWFFTDUVABFME-ZPLVXUIDSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate (CID 134980620) is methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is COC(=O)C1C=C[C@@H](C)[C@@H]2C(=O)O[C@@H](C)[C@H]12.
What is the InChIKey of methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
The InChIKey is CSWFFTDUVABFME-ZPLVXUIDSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-4-5-8(11(13)15-3)10-7(2)16-12(14)9(6)10/h4-10H,1-3H3/t6-,7+,8?,9+,10-/m1/s1.
What are the key properties of methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate?
methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,7R,7aS)-3,7-dimethyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 134980620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).