(6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

C12H18O3 — CID 86575059

IUPAC(6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCCO[C@@]12C[C@H](C)CCC1=C(C)C(=O)O2
InChIInChI=1S/C12H18O3/c1-4-14-12-7-8(2)5-6-10(12)9(3)11(13)15-12/h8H,4-7H2,1-3H3/t8-,12-/m1/s1
InChIKeyVGPIAPJTZFZQKH-PRHODGIISA-N
MW210.27 g/mol
LogP2.41
Rot. Bonds2

About (6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

(6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 86575059) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID86575059
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCCO[C@@]12C[C@H](C)CCC1=C(C)C(=O)O2
InChIInChI=1S/C12H18O3/c1-4-14-12-7-8(2)5-6-10(12)9(3)11(13)15-12/h8H,4-7H2,1-3H3/t8-,12-/m1/s1
InChIKeyVGPIAPJTZFZQKH-PRHODGIISA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 (6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (CID 86575059) is (6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is CCO[C@@]12C[C@H](C)CCC1=C(C)C(=O)O2.
What is the InChIKey of (6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is VGPIAPJTZFZQKH-PRHODGIISA-N. The full InChI is InChI=1S/C12H18O3/c1-4-14-12-7-8(2)5-6-10(12)9(3)11(13)15-12/h8H,4-7H2,1-3H3/t8-,12-/m1/s1.
What are the key properties of (6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
(6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aR)-7a-ethoxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 86575059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).