4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol

C23H22O6 — CID 163029886

IUPAC4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol
SMILESCC1(C)c2ccc(O)cc2O[C@@H](c2ccc(O)cc2O)[C@@H]1c1cc(O)cc(O)c1
InChIInChI=1S/C23H22O6/c1-23(2)18-6-4-14(25)11-20(18)29-22(17-5-3-13(24)10-19(17)28)21(23)12-7-15(26)9-16(27)8-12/h3-11,21-22,24-28H,1-2H3/t21-,22-/m0/s1
InChIKeyVHDAXQOBUDDCHU-VXKWHMMOSA-N
MW394.42 g/mol
LogP4.41
Rot. Bonds2

About 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol

4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol (PubChem CID 163029886) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol
PubChem CID163029886
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol
SMILESCC1(C)c2ccc(O)cc2O[C@@H](c2ccc(O)cc2O)[C@@H]1c1cc(O)cc(O)c1
InChIInChI=1S/C23H22O6/c1-23(2)18-6-4-14(25)11-20(18)29-22(17-5-3-13(24)10-19(17)28)21(23)12-7-15(26)9-16(27)8-12/h3-11,21-22,24-28H,1-2H3/t21-,22-/m0/s1
InChIKeyVHDAXQOBUDDCHU-VXKWHMMOSA-N
XLogP4.41
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol (CID 163029886) is 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol is CC1(C)c2ccc(O)cc2O[C@@H](c2ccc(O)cc2O)[C@@H]1c1cc(O)cc(O)c1.
What is the InChIKey of 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol?
The InChIKey is VHDAXQOBUDDCHU-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H22O6/c1-23(2)18-6-4-14(25)11-20(18)29-22(17-5-3-13(24)10-19(17)28)21(23)12-7-15(26)9-16(27)8-12/h3-11,21-22,24-28H,1-2H3/t21-,22-/m0/s1.
What are the key properties of 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol?
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol has a molecular weight of 394.42 g/mol, XLogP of 4.41, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-4,4-dimethyl-2,3-dihydrochromen-2-yl]benzene-1,3-diol is sourced from PubChem (CID 163029886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).