(E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

About (E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

(E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 163099620) has the molecular formula C20H20O7 and a molecular weight of 372.37 g/mol. Its IUPAC name is (E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name	(E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID	163099620
Molecular Formula	C20H20O7
Molecular Weight	372.37 g/mol
Exact Mass	372.12
IUPAC Name	(E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILES	COc1cc(O)cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2CO)c1
InChI	InChI=1S/C20H20O7/c1-25-14-8-12(7-13(22)9-14)19-16(10-21)15-5-11(3-4-18(23)24)6-17(26-2)20(15)27-19/h3-9,16,19,21-22H,10H2,1-2H3,(H,23,24)/b4-3+/t16-,19+/m0/s1
InChIKey	QXMSVIXIQRDNOM-LUODXLFYSA-N
XLogP	2.72
TPSA	105.45 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.37
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (CID 163099620) is (E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is COc1cc(O)cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2CO)c1.

What is the InChIKey of (E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?

The InChIKey is QXMSVIXIQRDNOM-LUODXLFYSA-N. The full InChI is InChI=1S/C20H20O7/c1-25-14-8-12(7-13(22)9-14)19-16(10-21)15-5-11(3-4-18(23)24)6-17(26-2)20(15)27-19/h3-9,16,19,21-22H,10H2,1-2H3,(H,23,24)/b4-3+/t16-,19+/m0/s1.

What are the key properties of (E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?

(E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 372.37 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(2S,3R)-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 163099620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).