(2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid

C19H18O8 — CID 24961886

IUPAC(2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid
SMILESCOc1cc([C@@H]2CC3(C(=O)O)CC(/C=C/C(=O)O)=CC(O)=C3O2)ccc1O
InChIInChI=1S/C19H18O8/c1-26-14-7-11(3-4-12(14)20)15-9-19(18(24)25)8-10(2-5-16(22)23)6-13(21)17(19)27-15/h2-7,15,20-21H,8-9H2,1H3,(H,22,23)(H,24,25)/b5-2+/t15-,19?/m0/s1
InChIKeyBYFWUQAHLYABBQ-DLSYIHBLSA-N
MW374.35 g/mol
LogP2.67
Rot. Bonds5

About (2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid

(2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid (PubChem CID 24961886) has the molecular formula C19H18O8 and a molecular weight of 374.35 g/mol. Its IUPAC name is (2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid
PubChem CID24961886
Molecular FormulaC19H18O8
Molecular Weight374.35 g/mol
Exact Mass374.10
IUPAC Name(2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid
SMILESCOc1cc([C@@H]2CC3(C(=O)O)CC(/C=C/C(=O)O)=CC(O)=C3O2)ccc1O
InChIInChI=1S/C19H18O8/c1-26-14-7-11(3-4-12(14)20)15-9-19(18(24)25)8-10(2-5-16(22)23)6-13(21)17(19)27-15/h2-7,15,20-21H,8-9H2,1H3,(H,22,23)(H,24,25)/b5-2+/t15-,19?/m0/s1
InChIKeyBYFWUQAHLYABBQ-DLSYIHBLSA-N
XLogP2.67
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 143676818
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(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
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11429153
(E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 155202302
2-methoxy-4-(oxolan-2-yl)phenol
CID 70616633
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014
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
2-methoxy-4-(7-methoxy-2,3-dihydro-1-benzofuran-2-yl)phenol
CID 86220883
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid?
The IUPAC name of (2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid (CID 24961886) is (2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid.
What is the SMILES notation for (2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid?
The canonical SMILES for (2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid is COc1cc([C@@H]2CC3(C(=O)O)CC(/C=C/C(=O)O)=CC(O)=C3O2)ccc1O.
What is the InChIKey of (2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid?
The InChIKey is BYFWUQAHLYABBQ-DLSYIHBLSA-N. The full InChI is InChI=1S/C19H18O8/c1-26-14-7-11(3-4-12(14)20)15-9-19(18(24)25)8-10(2-5-16(22)23)6-13(21)17(19)27-15/h2-7,15,20-21H,8-9H2,1H3,(H,22,23)(H,24,25)/b5-2+/t15-,19?/m0/s1.
What are the key properties of (2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid?
(2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid is sourced from PubChem (CID 24961886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).