(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

C9H12O3 — CID 102527709

IUPAC(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESCO[C@@]12C=CC(=O)C[C@@H]1OCC2
InChIInChI=1S/C9H12O3/c1-11-9-3-2-7(10)6-8(9)12-5-4-9/h2-3,8H,4-6H2,1H3/t8-,9+/m0/s1
InChIKeyXCIKBUHKDFFXCI-DTWKUNHWSA-N
MW168.19 g/mol
LogP0.69
Rot. Bonds1

About (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one (PubChem CID 102527709) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
PubChem CID102527709
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESCO[C@@]12C=CC(=O)C[C@@H]1OCC2
InChIInChI=1S/C9H12O3/c1-11-9-3-2-7(10)6-8(9)12-5-4-9/h2-3,8H,4-6H2,1H3/t8-,9+/m0/s1
InChIKeyXCIKBUHKDFFXCI-DTWKUNHWSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The IUPAC name of (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one (CID 102527709) is (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one.
What is the SMILES notation for (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The canonical SMILES for (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one is CO[C@@]12C=CC(=O)C[C@@H]1OCC2.
What is the InChIKey of (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The InChIKey is XCIKBUHKDFFXCI-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-9-3-2-7(10)6-8(9)12-5-4-9/h2-3,8H,4-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one has a molecular weight of 168.19 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one is sourced from PubChem (CID 102527709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).