methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate

C12H18O3 — CID 135039921

IUPACmethyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
SMILESCOC(=O)[C@@]12C=C(C)O[C@]1(C)CCCC2
InChIInChI=1S/C12H18O3/c1-9-8-12(10(13)14-3)7-5-4-6-11(12,2)15-9/h8H,4-7H2,1-3H3/t11-,12-/m1/s1
InChIKeyYLPKGAZTGYLZDH-VXGBXAGGSA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds1

About methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate

methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate (PubChem CID 135039921) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
PubChem CID135039921
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate
SMILESCOC(=O)[C@@]12C=C(C)O[C@]1(C)CCCC2
InChIInChI=1S/C12H18O3/c1-9-8-12(10(13)14-3)7-5-4-6-11(12,2)15-9/h8H,4-7H2,1-3H3/t11-,12-/m1/s1
InChIKeyYLPKGAZTGYLZDH-VXGBXAGGSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The IUPAC name of methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate (CID 135039921) is methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate is COC(=O)[C@@]12C=C(C)O[C@]1(C)CCCC2.
What is the InChIKey of methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
The InChIKey is YLPKGAZTGYLZDH-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18O3/c1-9-8-12(10(13)14-3)7-5-4-6-11(12,2)15-9/h8H,4-7H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate?
methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aR)-2,7a-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3a-carboxylate is sourced from PubChem (CID 135039921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).