3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol

C15H18O4 — CID 141433836

IUPAC3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol
SMILESC/C(=C\Cc1c(O)ccc2c1C=C(CO)OC2)CO
InChIInChI=1S/C15H18O4/c1-10(7-16)2-4-13-14-6-12(8-17)19-9-11(14)3-5-15(13)18/h2-3,5-6,16-18H,4,7-9H2,1H3/b10-2+
InChIKeySWQFLLKHGAKTGG-WTDSWWLTSA-N
MW262.30 g/mol
LogP1.74
Rot. Bonds4

About 3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol

3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol (PubChem CID 141433836) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol
PubChem CID141433836
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol
SMILESC/C(=C\Cc1c(O)ccc2c1C=C(CO)OC2)CO
InChIInChI=1S/C15H18O4/c1-10(7-16)2-4-13-14-6-12(8-17)19-9-11(14)3-5-15(13)18/h2-3,5-6,16-18H,4,7-9H2,1H3/b10-2+
InChIKeySWQFLLKHGAKTGG-WTDSWWLTSA-N
XLogP1.74
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol?
The IUPAC name of 3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol (CID 141433836) is 3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol.
What is the SMILES notation for 3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol?
The canonical SMILES for 3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol is C/C(=C\Cc1c(O)ccc2c1C=C(CO)OC2)CO.
What is the InChIKey of 3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol?
The InChIKey is SWQFLLKHGAKTGG-WTDSWWLTSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(7-16)2-4-13-14-6-12(8-17)19-9-11(14)3-5-15(13)18/h2-3,5-6,16-18H,4,7-9H2,1H3/b10-2+.
What are the key properties of 3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol?
3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol has a molecular weight of 262.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-isochromen-6-ol is sourced from PubChem (CID 141433836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).