4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol

C36H40O8 — CID 162010802

IUPAC4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol
SMILESCC1(C)CC(C)(c2ccc(O)cc2O)Oc2cc(O)ccc21.CC1(C)CC(C)(c2ccc(O)cc2O)Oc2cc(O)ccc21
InChIInChI=1S/2C18H20O4/c2*1-17(2)10-18(3,13-6-4-11(19)8-15(13)21)22-16-9-12(20)5-7-14(16)17/h2*4-9,19-21H,10H2,1-3H3
InChIKeyYTLFHKCJQZCWNW-UHFFFAOYSA-N
MW600.71 g/mol
LogP7.56
Rot. Bonds2

About 4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol

4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol (PubChem CID 162010802) has the molecular formula C36H40O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is 4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol
PubChem CID162010802
Molecular FormulaC36H40O8
Molecular Weight600.71 g/mol
Exact Mass600.27
IUPAC Name4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol
SMILESCC1(C)CC(C)(c2ccc(O)cc2O)Oc2cc(O)ccc21.CC1(C)CC(C)(c2ccc(O)cc2O)Oc2cc(O)ccc21
InChIInChI=1S/2C18H20O4/c2*1-17(2)10-18(3,13-6-4-11(19)8-15(13)21)22-16-9-12(20)5-7-14(16)17/h2*4-9,19-21H,10H2,1-3H3
InChIKeyYTLFHKCJQZCWNW-UHFFFAOYSA-N
XLogP7.56
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 57.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

4-(7-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)benzene-1,3-diol
CID 10683586
4,4,4',4'-tetramethyl-2,2'-spirobi[3H-chromene]-7,7'-diol;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol
CID 159253839
4-(2,4-diethyl-7-hydroxy-4-methyl-3H-chromen-2-yl)benzene-1,3-diol
CID 21466615
4-[(2S)-2,4,4-trimethyl-3H-chromen-2-yl]phenol
CID 1202572
4-(2,2,4-trimethyl-3H-chromen-4-yl)benzene-1,3-diol
CID 123357468
4-methyl-2-(2,4,4,6-tetramethyl-3H-chromen-2-yl)phenol
CID 10891786
4-(7,8-dihydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,2,3-triol;4-(6-hydroxy-5-methylspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)-2-methylbenzene-1,3-diol;4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1'-cyclohexane]-4a-yl)benzene-1,3-diol;4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol
CID 157157869
1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-5,5'-diol triiodide
CID 160502444
[5-methoxy-2-(7-methoxy-2,4,4-trimethyl-3H-chromen-2-yl)phenyl] acetate
CID 3363265
ethane;propane;1,1,3,3-tetramethyl-2H-inden-5-ol
CID 142016467
6-(6-hydroxy-1,1,3,3-tetramethyl-2H-inden-5-yl)-1,1,3,3-tetramethyl-2H-inden-5-ol
CID 70523762
2-(4-hydroxyphenyl)-2,4,4-trimethyl-3H-chromen-8-ol
CID 59266852

Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol?
The IUPAC name of 4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol (CID 162010802) is 4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol?
The canonical SMILES for 4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol is CC1(C)CC(C)(c2ccc(O)cc2O)Oc2cc(O)ccc21.CC1(C)CC(C)(c2ccc(O)cc2O)Oc2cc(O)ccc21.
What is the InChIKey of 4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol?
The InChIKey is YTLFHKCJQZCWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20O4/c2*1-17(2)10-18(3,13-6-4-11(19)8-15(13)21)22-16-9-12(20)5-7-14(16)17/h2*4-9,19-21H,10H2,1-3H3.
What are the key properties of 4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol?
4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol has a molecular weight of 600.71 g/mol, XLogP of 7.56, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-2,4,4-trimethyl-3H-chromen-2-yl)benzene-1,3-diol is sourced from PubChem (CID 162010802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).