(E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

C18H16O7 — CID 11336869

IUPAC(E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(O)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C18H16O7/c19-8-12-11-5-9(1-4-16(23)24)6-15(22)18(11)25-17(12)10-2-3-13(20)14(21)7-10/h1-7,12,17,19-22H,8H2,(H,23,24)/b4-1+/t12-,17+/m0/s1
InChIKeyPYEAAJNVJSVIIA-SBYCVYKPSA-N
MW344.32 g/mol
LogP2.11
Rot. Bonds4

About (E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

(E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 11336869) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is (E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID11336869
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name(E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(O)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C18H16O7/c19-8-12-11-5-9(1-4-16(23)24)6-15(22)18(11)25-17(12)10-2-3-13(20)14(21)7-10/h1-7,12,17,19-22H,8H2,(H,23,24)/b4-1+/t12-,17+/m0/s1
InChIKeyPYEAAJNVJSVIIA-SBYCVYKPSA-N
XLogP2.11
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 130454761
3-[2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162953889
3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 72786314
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
(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-methoxyprop-1-enyl)-2,3-dihydro-1-benzofuran-7-ol
CID 163010303
(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
methyl (2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10715157
(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
propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 162643581
4-[3-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 71439988

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (CID 11336869) is (E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc(O)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2.
What is the InChIKey of (E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is PYEAAJNVJSVIIA-SBYCVYKPSA-N. The full InChI is InChI=1S/C18H16O7/c19-8-12-11-5-9(1-4-16(23)24)6-15(22)18(11)25-17(12)10-2-3-13(20)14(21)7-10/h1-7,12,17,19-22H,8H2,(H,23,24)/b4-1+/t12-,17+/m0/s1.
What are the key properties of (E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 344.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 11336869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).