(2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

C20H20O5 — CID 132915901

IUPAC(2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESC/C(=C\Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O)CO
InChIInChI=1S/C20H20O5/c1-12(11-21)2-7-15-17(23)9-8-16-18(24)10-19(25-20(15)16)13-3-5-14(22)6-4-13/h2-6,8-9,19,21-23H,7,10-11H2,1H3/b12-2+/t19-/m0/s1
InChIKeyOVDLBBJONXMYFH-KZSGQICFSA-N
MW340.38 g/mol
LogP3.29
Rot. Bonds4

About (2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

(2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 132915901) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID132915901
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESC/C(=C\Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O)CO
InChIInChI=1S/C20H20O5/c1-12(11-21)2-7-15-17(23)9-8-16-18(24)10-19(25-20(15)16)13-3-5-14(22)6-4-13/h2-6,8-9,19,21-23H,7,10-11H2,1H3/b12-2+/t19-/m0/s1
InChIKeyOVDLBBJONXMYFH-KZSGQICFSA-N
XLogP3.29
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.29
H-Bond Donors ≤ 53
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 (2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (CID 132915901) is (2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is C/C(=C\Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O)CO.
What is the InChIKey of (2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is OVDLBBJONXMYFH-KZSGQICFSA-N. The full InChI is InChI=1S/C20H20O5/c1-12(11-21)2-7-15-17(23)9-8-16-18(24)10-19(25-20(15)16)13-3-5-14(22)6-4-13/h2-6,8-9,19,21-23H,7,10-11H2,1H3/b12-2+/t19-/m0/s1.
What are the key properties of (2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 340.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 132915901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).