(3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one

C11H16O4 — CID 11806004

IUPAC(3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one
SMILESCOC[C@@H]1C=C(C)[C@@H](O)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C11H16O4/c1-6-3-7(4-14-2)9-8(12)5-15-11(9)10(6)13/h3,7,9-11,13H,4-5H2,1-2H3/t7-,9+,10+,11-/m0/s1
InChIKeyDNHYCXFDVPZWKE-IANFPDNMSA-N
MW212.24 g/mol
LogP0.15
Rot. Bonds2

About (3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one

(3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one (PubChem CID 11806004) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one
PubChem CID11806004
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one
SMILESCOC[C@@H]1C=C(C)[C@@H](O)[C@H]2OCC(=O)[C@H]21
InChIInChI=1S/C11H16O4/c1-6-3-7(4-14-2)9-8(12)5-15-11(9)10(6)13/h3,7,9-11,13H,4-5H2,1-2H3/t7-,9+,10+,11-/m0/s1
InChIKeyDNHYCXFDVPZWKE-IANFPDNMSA-N
XLogP0.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one?
The IUPAC name of (3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one (CID 11806004) is (3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one.
What is the SMILES notation for (3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one?
The canonical SMILES for (3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one is COC[C@@H]1C=C(C)[C@@H](O)[C@H]2OCC(=O)[C@H]21.
What is the InChIKey of (3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one?
The InChIKey is DNHYCXFDVPZWKE-IANFPDNMSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-3-7(4-14-2)9-8(12)5-15-11(9)10(6)13/h3,7,9-11,13H,4-5H2,1-2H3/t7-,9+,10+,11-/m0/s1.
What are the key properties of (3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one?
(3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one has a molecular weight of 212.24 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-7-hydroxy-4-(methoxymethyl)-6-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-one is sourced from PubChem (CID 11806004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).