(4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate

C18H20O5 — CID 146167038

IUPAC(4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate
SMILESCOc1ccc(COC(=O)[C@]2(C)CC=CC3COC(=O)[C@@H]32)cc1
InChIInChI=1S/C18H20O5/c1-18(9-3-4-13-11-22-16(19)15(13)18)17(20)23-10-12-5-7-14(21-2)8-6-12/h3-8,13,15H,9-11H2,1-2H3/t13?,15-,18-/m1/s1
InChIKeyRUSVKGMGJMSJBG-HQKHBYFDSA-N
MW316.35 g/mol
LogP2.49
Rot. Bonds4

About (4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate

(4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate (PubChem CID 146167038) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate
PubChem CID146167038
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate
SMILESCOc1ccc(COC(=O)[C@]2(C)CC=CC3COC(=O)[C@@H]32)cc1
InChIInChI=1S/C18H20O5/c1-18(9-3-4-13-11-22-16(19)15(13)18)17(20)23-10-12-5-7-14(21-2)8-6-12/h3-8,13,15H,9-11H2,1-2H3/t13?,15-,18-/m1/s1
InChIKeyRUSVKGMGJMSJBG-HQKHBYFDSA-N
XLogP2.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.49
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 (4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate (CID 146167038) is (4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate is COc1ccc(COC(=O)[C@]2(C)CC=CC3COC(=O)[C@@H]32)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate?
The InChIKey is RUSVKGMGJMSJBG-HQKHBYFDSA-N. The full InChI is InChI=1S/C18H20O5/c1-18(9-3-4-13-11-22-16(19)15(13)18)17(20)23-10-12-5-7-14(21-2)8-6-12/h3-8,13,15H,9-11H2,1-2H3/t13?,15-,18-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate?
(4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (3aS,4R)-4-methyl-3-oxo-1,3a,5,7a-tetrahydro-2-benzofuran-4-carboxylate is sourced from PubChem (CID 146167038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).