(3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one

C9H12O3 — CID 46201275

IUPAC(3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one
SMILESCOC1C[C@@H]2CC(=O)C=C[C@@H]2O1
InChIInChI=1S/C9H12O3/c1-11-9-5-6-4-7(10)2-3-8(6)12-9/h2-3,6,8-9H,4-5H2,1H3/t6-,8-,9?/m0/s1
InChIKeyUGBAQELHCRUUSG-ICIOHDDNSA-N
MW168.19 g/mol
LogP0.89
Rot. Bonds1

About (3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one

(3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one (PubChem CID 46201275) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one.

Molecular Properties

Compound Name(3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one
PubChem CID46201275
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one
SMILESCOC1C[C@@H]2CC(=O)C=C[C@@H]2O1
InChIInChI=1S/C9H12O3/c1-11-9-5-6-4-7(10)2-3-8(6)12-9/h2-3,6,8-9H,4-5H2,1H3/t6-,8-,9?/m0/s1
InChIKeyUGBAQELHCRUUSG-ICIOHDDNSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one?
The IUPAC name of (3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one (CID 46201275) is (3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one.
What is the SMILES notation for (3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one?
The canonical SMILES for (3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one is COC1C[C@@H]2CC(=O)C=C[C@@H]2O1.
What is the InChIKey of (3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one?
The InChIKey is UGBAQELHCRUUSG-ICIOHDDNSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-9-5-6-4-7(10)2-3-8(6)12-9/h2-3,6,8-9H,4-5H2,1H3/t6-,8-,9?/m0/s1.
What are the key properties of (3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one?
(3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one has a molecular weight of 168.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-methoxy-3,3a,4,7a-tetrahydro-2H-1-benzofuran-5-one is sourced from PubChem (CID 46201275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).