(2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

C20H20O6 — CID 163187535

IUPAC(2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESC=C(C)[C@H](O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIInChI=1S/C20H20O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8,14,18,21-24H,1,7,9H2,2H3/t14-,18+/m1/s1
InChIKeyBCWBBALYWWRPII-KDOFPFPSSA-N
MW356.37 g/mol
LogP2.99
Rot. Bonds4

About (2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

(2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 163187535) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID163187535
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESC=C(C)[C@H](O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIInChI=1S/C20H20O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8,14,18,21-24H,1,7,9H2,2H3/t14-,18+/m1/s1
InChIKeyBCWBBALYWWRPII-KDOFPFPSSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 101217340
(2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163072071
2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 139750919
7-(2,3-dimethylbut-3-en-2-yloxy)-5-hydroxy-2-(4-hydroxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 126659209
(2S)-8-[(dimethylamino)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 3075480
(2R)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
CID 154831489
7-ethyl-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 143737118
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-methylphenyl)-2,3-dihydrochromen-4-one
CID 75069473
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dihydrochromen-4-one
CID 11111496
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione
CID 71696233

Frequently Asked Questions

What is the IUPAC name of (2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (CID 163187535) is (2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is C=C(C)[C@H](O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O.
What is the InChIKey of (2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is BCWBBALYWWRPII-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H20O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8,14,18,21-24H,1,7,9H2,2H3/t14-,18+/m1/s1.
What are the key properties of (2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-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)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163187535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).