[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate

C22H26O6 — CID 10691541

IUPAC[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate
SMILESC=CC[C@]12C[C@@H](OC(C)=O)C(=O)C=C1O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIInChI=1S/C22H26O6/c1-6-9-22-12-19(27-14(3)23)16(24)11-20(22)28-21(13(22)2)15-7-8-17(25-4)18(10-15)26-5/h6-8,10-11,13,19,21H,1,9,12H2,2-5H3/t13-,19-,21-,22-/m1/s1
InChIKeySYLJBRJZTIUCAT-IPYGTTCQSA-N
MW386.44 g/mol
LogP3.76
Rot. Bonds6

About [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate

[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate (PubChem CID 10691541) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate
PubChem CID10691541
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate
SMILESC=CC[C@]12C[C@@H](OC(C)=O)C(=O)C=C1O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIInChI=1S/C22H26O6/c1-6-9-22-12-19(27-14(3)23)16(24)11-20(22)28-21(13(22)2)15-7-8-17(25-4)18(10-15)26-5/h6-8,10-11,13,19,21H,1,9,12H2,2-5H3/t13-,19-,21-,22-/m1/s1
InChIKeySYLJBRJZTIUCAT-IPYGTTCQSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 600366
(2R,3S,3aS,5R)-5-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 44576117
(2S,3R,3aR)-2-(3,4-dimethoxyphenyl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
CID 162895286
[(2S,3S,3aR)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-5-propyl-2,3-dihydro-1-benzofuran-3a-yl] acetate
CID 70447117
[(1S,4R,5S,6S,7R,8R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-3,5-dimethoxy-7-methyl-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
CID 162965665
(2R,3S,3aR,5R)-2-[(3,4-dimethoxyphenyl)methoxy]-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 163079137
(2R,3S,3aR,5S)-2-[(3,4-dimethoxyphenyl)methoxy]-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 163079138
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5,8-dioxo-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102211562
[(1R,5S,6R,7R,8S)-6-(3,4-dimethoxyphenyl)-1-methoxy-7-methyl-4-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
CID 3083437
(2S,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
CID 163025828

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate?
The IUPAC name of [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate (CID 10691541) is [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate?
The canonical SMILES for [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate is C=CC[C@]12C[C@@H](OC(C)=O)C(=O)C=C1O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C.
What is the InChIKey of [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate?
The InChIKey is SYLJBRJZTIUCAT-IPYGTTCQSA-N. The full InChI is InChI=1S/C22H26O6/c1-6-9-22-12-19(27-14(3)23)16(24)11-20(22)28-21(13(22)2)15-7-8-17(25-4)18(10-15)26-5/h6-8,10-11,13,19,21H,1,9,12H2,2-5H3/t13-,19-,21-,22-/m1/s1.
What are the key properties of [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate?
[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate has a molecular weight of 386.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 10691541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).