(3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C13H16O5 — CID 54550846

IUPAC(3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@H]2CC=C[C@@H](OC3CCCCO3)[C@@H]12
InChIInChI=1S/C13H16O5/c14-12-8-4-3-5-9(11(8)13(15)18-12)17-10-6-1-2-7-16-10/h3,5,8-11H,1-2,4,6-7H2/t8-,9+,10?,11-/m0/s1
InChIKeyZJUJOWOVYYQSBY-IXMYILBSSA-N
MW252.27 g/mol
LogP1.17
Rot. Bonds2

About (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

(3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 54550846) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID54550846
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@H]2CC=C[C@@H](OC3CCCCO3)[C@@H]12
InChIInChI=1S/C13H16O5/c14-12-8-4-3-5-9(11(8)13(15)18-12)17-10-6-1-2-7-16-10/h3,5,8-11H,1-2,4,6-7H2/t8-,9+,10?,11-/m0/s1
InChIKeyZJUJOWOVYYQSBY-IXMYILBSSA-N
XLogP1.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10800924
4-Methoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54342131
4-Butoxy-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54565612
Methoxymethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161645
Cyclopentyloxymethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161677
Oxolan-2-yloxymethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161724
Cyclohexyloxymethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161760
2-Ethoxypropan-2-yloxymethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161879
[Ethoxy(propan-2-yloxy)methyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161882
Butoxymethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162094
2-Ethoxypropan-2-yl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162333

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 54550846) is (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)[C@H]2CC=C[C@@H](OC3CCCCO3)[C@@H]12.
What is the InChIKey of (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is ZJUJOWOVYYQSBY-IXMYILBSSA-N. The full InChI is InChI=1S/C13H16O5/c14-12-8-4-3-5-9(11(8)13(15)18-12)17-10-6-1-2-7-16-10/h3,5,8-11H,1-2,4,6-7H2/t8-,9+,10?,11-/m0/s1.
What are the key properties of (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 252.27 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-(oxan-2-yloxy)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54550846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).