1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone

C12H14O4 — CID 139586037

IUPAC1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone
SMILESCOC1=C(C)O[C@H]2OC(C)=CC(C(C)=O)=C12
InChIInChI=1S/C12H14O4/c1-6-5-9(7(2)13)10-11(14-4)8(3)16-12(10)15-6/h5,12H,1-4H3/t12-/m1/s1
InChIKeyVYUXCMNBSLJEAW-GFCCVEGCSA-N
MW222.24 g/mol
LogP2.04
Rot. Bonds2

About 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone

1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone (PubChem CID 139586037) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone.

Molecular Properties

Compound Name1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone
PubChem CID139586037
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone
SMILESCOC1=C(C)O[C@H]2OC(C)=CC(C(C)=O)=C12
InChIInChI=1S/C12H14O4/c1-6-5-9(7(2)13)10-11(14-4)8(3)16-12(10)15-6/h5,12H,1-4H3/t12-/m1/s1
InChIKeyVYUXCMNBSLJEAW-GFCCVEGCSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone?
The IUPAC name of 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone (CID 139586037) is 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone.
What is the SMILES notation for 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone?
The canonical SMILES for 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone is COC1=C(C)O[C@H]2OC(C)=CC(C(C)=O)=C12.
What is the InChIKey of 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone?
The InChIKey is VYUXCMNBSLJEAW-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-5-9(7(2)13)10-11(14-4)8(3)16-12(10)15-6/h5,12H,1-4H3/t12-/m1/s1.
What are the key properties of 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone?
1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone has a molecular weight of 222.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7aR)-3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl]ethanone is sourced from PubChem (CID 139586037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).