[(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate

C13H18O5 — CID 11075991

IUPAC[(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate
SMILESCOC[C@@H]1C=C(C)[C@@H](OC(C)=O)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C13H18O5/c1-7-4-9(5-16-3)11-10(15)6-17-13(11)12(7)18-8(2)14/h4,9,11-13H,5-6H2,1-3H3/t9-,11+,12+,13-/m0/s1
InChIKeyMERLETUYYYNHLO-SQNXGDPESA-N
MW254.28 g/mol
LogP0.72
Rot. Bonds3

About [(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate

[(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate (PubChem CID 11075991) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate
PubChem CID11075991
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate
SMILESCOC[C@@H]1C=C(C)[C@@H](OC(C)=O)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C13H18O5/c1-7-4-9(5-16-3)11-10(15)6-17-13(11)12(7)18-8(2)14/h4,9,11-13H,5-6H2,1-3H3/t9-,11+,12+,13-/m0/s1
InChIKeyMERLETUYYYNHLO-SQNXGDPESA-N
XLogP0.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate?
The IUPAC name of [(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate (CID 11075991) is [(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate.
What is the SMILES notation for [(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate?
The canonical SMILES for [(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate is COC[C@@H]1C=C(C)[C@@H](OC(C)=O)[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of [(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate?
The InChIKey is MERLETUYYYNHLO-SQNXGDPESA-N. The full InChI is InChI=1S/C13H18O5/c1-7-4-9(5-16-3)11-10(15)6-17-13(11)12(7)18-8(2)14/h4,9,11-13H,5-6H2,1-3H3/t9-,11+,12+,13-/m0/s1.
What are the key properties of [(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate?
[(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate has a molecular weight of 254.28 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7R,7aS)-4-(methoxymethyl)-6-methyl-3-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-7-yl] acetate is sourced from PubChem (CID 11075991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).