[(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate

C22H26O6 — CID 70447117

IUPAC[(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate
SMILESCCCC1=C[C@]2(OC(C)=O)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C
InChIInChI=1S/C22H26O6/c1-6-7-16-12-22(28-14(3)23)13(2)21(27-20(22)11-17(16)24)15-8-9-18(25-4)19(10-15)26-5/h8-13,21H,6-7H2,1-5H3/t13-,21-,22+/m0/s1
InChIKeyOCLMIJMHAANCIE-QVXRUGPVSA-N
MW386.44 g/mol
LogP3.91
Rot. Bonds6

About [(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate

[(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate (PubChem CID 70447117) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate
PubChem CID70447117
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate
SMILESCCCC1=C[C@]2(OC(C)=O)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C
InChIInChI=1S/C22H26O6/c1-6-7-16-12-22(28-14(3)23)13(2)21(27-20(22)11-17(16)24)15-8-9-18(25-4)19(10-15)26-5/h8-13,21H,6-7H2,1-5H3/t13-,21-,22+/m0/s1
InChIKeyOCLMIJMHAANCIE-QVXRUGPVSA-N
XLogP3.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate?
The IUPAC name of [(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate (CID 70447117) is [(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate.
What is the SMILES notation for [(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate?
The canonical SMILES for [(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate is CCCC1=C[C@]2(OC(C)=O)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C.
What is the InChIKey of [(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate?
The InChIKey is OCLMIJMHAANCIE-QVXRUGPVSA-N. The full InChI is InChI=1S/C22H26O6/c1-6-7-16-12-22(28-14(3)23)13(2)21(27-20(22)11-17(16)24)15-8-9-18(25-4)19(10-15)26-5/h8-13,21H,6-7H2,1-5H3/t13-,21-,22+/m0/s1.
What are the key properties of [(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate?
[(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate has a molecular weight of 386.44 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate is sourced from PubChem (CID 70447117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).