(3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one

C9H12O4 — CID 156580716

IUPAC(3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one
SMILESCOC1=CC(=O)O[C@@H]2OC[C@@H](C)[C@H]12
InChIInChI=1S/C9H12O4/c1-5-4-12-9-8(5)6(11-2)3-7(10)13-9/h3,5,8-9H,4H2,1-2H3/t5-,8-,9+/m1/s1
InChIKeyAEXYLHORBRACLC-CGMLFGJQSA-N
MW184.19 g/mol
LogP0.68
Rot. Bonds1

About (3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one

(3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one (PubChem CID 156580716) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one
PubChem CID156580716
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one
SMILESCOC1=CC(=O)O[C@@H]2OC[C@@H](C)[C@H]12
InChIInChI=1S/C9H12O4/c1-5-4-12-9-8(5)6(11-2)3-7(10)13-9/h3,5,8-9H,4H2,1-2H3/t5-,8-,9+/m1/s1
InChIKeyAEXYLHORBRACLC-CGMLFGJQSA-N
XLogP0.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one?
The IUPAC name of (3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one (CID 156580716) is (3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one.
What is the SMILES notation for (3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one?
The canonical SMILES for (3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one is COC1=CC(=O)O[C@@H]2OC[C@@H](C)[C@H]12.
What is the InChIKey of (3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one?
The InChIKey is AEXYLHORBRACLC-CGMLFGJQSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-4-12-9-8(5)6(11-2)3-7(10)13-9/h3,5,8-9H,4H2,1-2H3/t5-,8-,9+/m1/s1.
What are the key properties of (3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one?
(3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one has a molecular weight of 184.19 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-4-methoxy-3-methyl-2,3,3a,7a-tetrahydrofuro[2,3-b]pyran-6-one is sourced from PubChem (CID 156580716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).