(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C21H22O7 — CID 102444397

IUPAC(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1CC=C(C)C)O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O
InChIInChI=1S/C21H22O7/c1-10(2)4-6-13-16(27-3)9-15(24)17-18(25)19(26)21(28-20(13)17)12-7-5-11(22)8-14(12)23/h4-5,7-9,19,21-24,26H,6H2,1-3H3/t19-,21+/m0/s1
InChIKeyRAKQVVUGKGOCLU-PZJWPPBQSA-N
MW386.40 g/mol
LogP3.00
Rot. Bonds4

About (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 102444397) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID102444397
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c2c(c1CC=C(C)C)O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O
InChIInChI=1S/C21H22O7/c1-10(2)4-6-13-16(27-3)9-15(24)17-18(25)19(26)21(28-20(13)17)12-7-5-11(22)8-14(12)23/h4-5,7-9,19,21-24,26H,6H2,1-3H3/t19-,21+/m0/s1
InChIKeyRAKQVVUGKGOCLU-PZJWPPBQSA-N
XLogP3.00
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 71473351
(3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
CID 5318900
(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 124903924
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 5275227
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 121492660
8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162917893
[6-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 72995162
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
(3R)-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162989731
(3S)-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162884821

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 102444397) is (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is COc1cc(O)c2c(c1CC=C(C)C)O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O.
What is the InChIKey of (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is RAKQVVUGKGOCLU-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H22O7/c1-10(2)4-6-13-16(27-3)9-15(24)17-18(25)19(26)21(28-20(13)17)12-7-5-11(22)8-14(12)23/h4-5,7-9,19,21-24,26H,6H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 386.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 102444397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).