(3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal

C26H24O6 — CID 11293395

IUPAC(3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal
SMILESCOc1ccc([C@@]2([C@@H](CC=O)c3ccccc3)Oc3cc(OC)cc(OC)c3C2=O)cc1
InChIInChI=1S/C26H24O6/c1-29-19-11-9-18(10-12-19)26(21(13-14-27)17-7-5-4-6-8-17)25(28)24-22(31-3)15-20(30-2)16-23(24)32-26/h4-12,14-16,21H,13H2,1-3H3/t21-,26-/m0/s1
InChIKeyURSNSBRMVWGJNA-LVXARBLLSA-N
MW432.47 g/mol
LogP4.56
Rot. Bonds8

About (3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal

(3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal (PubChem CID 11293395) has the molecular formula C26H24O6 and a molecular weight of 432.47 g/mol. Its IUPAC name is (3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal.

Molecular Properties

Compound Name(3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal
PubChem CID11293395
Molecular FormulaC26H24O6
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name(3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal
SMILESCOc1ccc([C@@]2([C@@H](CC=O)c3ccccc3)Oc3cc(OC)cc(OC)c3C2=O)cc1
InChIInChI=1S/C26H24O6/c1-29-19-11-9-18(10-12-19)26(21(13-14-27)17-7-5-4-6-8-17)25(28)24-22(31-3)15-20(30-2)16-23(24)32-26/h4-12,14-16,21H,13H2,1-3H3/t21-,26-/m0/s1
InChIKeyURSNSBRMVWGJNA-LVXARBLLSA-N
XLogP4.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal?
The IUPAC name of (3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal (CID 11293395) is (3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal.
What is the SMILES notation for (3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal?
The canonical SMILES for (3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal is COc1ccc([C@@]2([C@@H](CC=O)c3ccccc3)Oc3cc(OC)cc(OC)c3C2=O)cc1.
What is the InChIKey of (3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal?
The InChIKey is URSNSBRMVWGJNA-LVXARBLLSA-N. The full InChI is InChI=1S/C26H24O6/c1-29-19-11-9-18(10-12-19)26(21(13-14-27)17-7-5-4-6-8-17)25(28)24-22(31-3)15-20(30-2)16-23(24)32-26/h4-12,14-16,21H,13H2,1-3H3/t21-,26-/m0/s1.
What are the key properties of (3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal?
(3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal has a molecular weight of 432.47 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-4,6-dimethoxy-2-(4-methoxyphenyl)-3-oxo-1-benzofuran-2-yl]-3-phenylpropanal is sourced from PubChem (CID 11293395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).