6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one

C26H26O6 — CID 46854087

IUPAC6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
SMILESC=C(C)C(O)Cc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1OC)C=CC(C)(C)O2
InChIInChI=1S/C26H26O6/c1-14(2)20(28)12-18-23-17(10-11-26(3,4)32-23)25-21(24(18)30-5)22(29)19(13-31-25)15-6-8-16(27)9-7-15/h6-11,13,20,27-28H,1,12H2,2-5H3
InChIKeyANTPDOHSTMAJDB-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.84
Rot. Bonds5

About 6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one

6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one (PubChem CID 46854087) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
PubChem CID46854087
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
SMILESC=C(C)C(O)Cc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1OC)C=CC(C)(C)O2
InChIInChI=1S/C26H26O6/c1-14(2)20(28)12-18-23-17(10-11-26(3,4)32-23)25-21(24(18)30-5)22(29)19(13-31-25)15-6-8-16(27)9-7-15/h6-11,13,20,27-28H,1,12H2,2-5H3
InChIKeyANTPDOHSTMAJDB-UHFFFAOYSA-N
XLogP4.84
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 163030608
5-(4-hydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,4,7,13,17-pentaen-6-one
CID 1069873
6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one
CID 164969075
10-[(1S,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 162862766
(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 162944058
7-hydroxy-3-[4-[(2R)-2-hydroxyhexadecoxy]phenyl]-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 163048610
[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate
CID 162994063
6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 164979268
7-hydroxy-3-(8-methoxy-2,2-dimethylchromen-6-yl)chromen-4-one
CID 15139682
3-(3,4-dihydroxyphenyl)-6-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one;5-(3,4-dihydroxyphenyl)-9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one;3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one;6-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one;9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-5-(4-hydroxyphenyl)-12,12-dimethyl-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one;5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one;methane
CID 165094485
8-(aminomethyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
CID 142974313
5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 147617645

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one?
The IUPAC name of 6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one (CID 46854087) is 6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one.
What is the SMILES notation for 6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one?
The canonical SMILES for 6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one is C=C(C)C(O)Cc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1OC)C=CC(C)(C)O2.
What is the InChIKey of 6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one?
The InChIKey is ANTPDOHSTMAJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-14(2)20(28)12-18-23-17(10-11-26(3,4)32-23)25-21(24(18)30-5)22(29)19(13-31-25)15-6-8-16(27)9-7-15/h6-11,13,20,27-28H,1,12H2,2-5H3.
What are the key properties of 6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one?
6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one has a molecular weight of 434.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 46854087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).