(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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Related Compounds

(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162935204
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dihydrochromen-4-one
CID 11111496
2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 10291003
7,8-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 42607833
(2S)-2-(2,4-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 86765297
8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 163909186
7-hydroxy-8-[[6-[[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]methyl]-3,3,5,5-tetramethyl-1,4-dioxan-2-yl]methyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162862030
(2S)-7-hydroxy-2-[4-hydroxy-3-[(E)-pent-3-en-2-yl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 21147598
2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 24829257
8-benzyl-7-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 102160888
2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162964101
7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162886636

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).