1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol

C17H24O5 — CID 163115913

IUPAC1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
SMILESCC(=CCc1ccc(O)c2c1C(CC(O)C(C)O)OC2)CO
InChIInChI=1S/C17H24O5/c1-10(8-18)3-4-12-5-6-14(20)13-9-22-16(17(12)13)7-15(21)11(2)19/h3,5-6,11,15-16,18-21H,4,7-9H2,1-2H3
InChIKeyYQUYMSREFQCZEC-UHFFFAOYSA-N
MW308.37 g/mol
LogP1.58
Rot. Bonds6

About 1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol

1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol (PubChem CID 163115913) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol.

Molecular Properties

Compound Name1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
PubChem CID163115913
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
SMILESCC(=CCc1ccc(O)c2c1C(CC(O)C(C)O)OC2)CO
InChIInChI=1S/C17H24O5/c1-10(8-18)3-4-12-5-6-14(20)13-9-22-16(17(12)13)7-15(21)11(2)19/h3,5-6,11,15-16,18-21H,4,7-9H2,1-2H3
InChIKeyYQUYMSREFQCZEC-UHFFFAOYSA-N
XLogP1.58
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol?
The IUPAC name of 1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol (CID 163115913) is 1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol.
What is the SMILES notation for 1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol?
The canonical SMILES for 1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol is CC(=CCc1ccc(O)c2c1C(CC(O)C(C)O)OC2)CO.
What is the InChIKey of 1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol?
The InChIKey is YQUYMSREFQCZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-10(8-18)3-4-12-5-6-14(20)13-9-22-16(17(12)13)7-15(21)11(2)19/h3,5-6,11,15-16,18-21H,4,7-9H2,1-2H3.
What are the key properties of 1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol?
1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol has a molecular weight of 308.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol is sourced from PubChem (CID 163115913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).