(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

C22H22O8 — CID 101003422

IUPAC(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCCOC(=O)[C@H]1c2cc(/C=C/C(=O)O)cc(OC)c2O[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C22H22O8/c1-4-29-22(26)19-14-9-12(5-8-18(24)25)10-17(28-3)21(14)30-20(19)13-6-7-15(23)16(11-13)27-2/h5-11,19-20,23H,4H2,1-3H3,(H,24,25)/b8-5+/t19-,20+/m0/s1
InChIKeyKTIMPOPBACYRKR-SMYWTMEASA-N
MW414.41 g/mol
LogP3.29
Rot. Bonds7

About (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 101003422) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID101003422
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCCOC(=O)[C@H]1c2cc(/C=C/C(=O)O)cc(OC)c2O[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C22H22O8/c1-4-29-22(26)19-14-9-12(5-8-18(24)25)10-17(28-3)21(14)30-20(19)13-6-7-15(23)16(11-13)27-2/h5-11,19-20,23H,4H2,1-3H3,(H,24,25)/b8-5+/t19-,20+/m0/s1
InChIKeyKTIMPOPBACYRKR-SMYWTMEASA-N
XLogP3.29
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-acetyloxy-4-hydroxyphenyl)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 102232162
3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162842175
5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146036920
5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 163043519
(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 130454761
5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 45137068
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10550456
methyl 3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 162968509
methyl (E)-3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 92852583
3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162953889
octadecyl 2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-(3-octadecoxy-3-oxoprop-1-enyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 162891325
(E)-3-[(2R,3S)-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 122395445

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (CID 101003422) is (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is CCOC(=O)[C@H]1c2cc(/C=C/C(=O)O)cc(OC)c2O[C@@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is KTIMPOPBACYRKR-SMYWTMEASA-N. The full InChI is InChI=1S/C22H22O8/c1-4-29-22(26)19-14-9-12(5-8-18(24)25)10-17(28-3)21(14)30-20(19)13-6-7-15(23)16(11-13)27-2/h5-11,19-20,23H,4H2,1-3H3,(H,24,25)/b8-5+/t19-,20+/m0/s1.
What are the key properties of (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 414.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 101003422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).