(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C20H20O6 — CID 162935204

IUPAC(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(=CCc1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)CC2=O)CO
InChIInChI=1S/C20H20O6/c1-11(10-21)2-4-13-15(22)7-5-14-17(24)9-19(26-20(13)14)12-3-6-16(23)18(25)8-12/h2-3,5-8,19,21-23,25H,4,9-10H2,1H3/t19-/m0/s1
InChIKeyUZIHIZDYDJGCPV-IBGZPJMESA-N
MW356.37 g/mol
LogP2.99
Rot. Bonds4

About (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 162935204) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID162935204
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(=CCc1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)CC2=O)CO
InChIInChI=1S/C20H20O6/c1-11(10-21)2-4-13-15(22)7-5-14-17(24)9-19(26-20(13)14)12-3-6-16(23)18(25)8-12/h2-3,5-8,19,21-23,25H,4,9-10H2,1H3/t19-/m0/s1
InChIKeyUZIHIZDYDJGCPV-IBGZPJMESA-N
XLogP2.99
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 132915901
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dihydrochromen-4-one
CID 11111496
(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-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 10291003
(2S)-2-(2,4-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 86765297
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
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
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one
CID 15341467
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
CID 163104835
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14259000
8-benzyl-7-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 102160888
8-[(E)-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 163909186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 162935204) is (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is CC(=CCc1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)CC2=O)CO.
What is the InChIKey of (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is UZIHIZDYDJGCPV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20O6/c1-11(10-21)2-4-13-15(22)7-5-14-17(24)9-19(26-20(13)14)12-3-6-16(23)18(25)8-12/h2-3,5-8,19,21-23,25H,4,9-10H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 356.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162935204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).