5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol

C23H22O6 — CID 130286345

IUPAC5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc(C2COc3cc(O)c(C)cc3C2c2ccc(O)cc2)cc(O)c1O
InChIInChI=1S/C23H22O6/c1-12-7-16-20(10-18(12)25)29-11-17(22(16)13-3-5-15(24)6-4-13)14-8-19(26)23(27)21(9-14)28-2/h3-10,17,22,24-27H,11H2,1-2H3
InChIKeyPUMDTPJVASDJIF-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.13
Rot. Bonds3

About 5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol

5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol (PubChem CID 130286345) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is 5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol
PubChem CID130286345
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc(C2COc3cc(O)c(C)cc3C2c2ccc(O)cc2)cc(O)c1O
InChIInChI=1S/C23H22O6/c1-12-7-16-20(10-18(12)25)29-11-17(22(16)13-3-5-15(24)6-4-13)14-8-19(26)23(27)21(9-14)28-2/h3-10,17,22,24-27H,11H2,1-2H3
InChIKeyPUMDTPJVASDJIF-UHFFFAOYSA-N
XLogP4.13
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-(4-hydroxy-2-methoxy-6-methylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 170044914
4-[4-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]phenol
CID 163756216
4-(3-fluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 118296078
(3R,4S)-3,4-bis(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol;(3R,4S)-4-(4-hydroxy-3-methylphenyl)-3-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol;(3S,4R)-3-(4-hydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-7-ol;(3R,4S)-3-(4-hydroxyphenyl)-4-(4-methoxy-3-methylphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
CID 158304578
3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 11372768
4-[4-(4-methoxyphenyl)-7-methyl-3,4-dihydro-2H-chromen-3-yl]phenol
CID 134170323
(4S)-3,4-bis(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 146292723
(3R,4S)-3,4-bis(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol;(3R,4S)-4-(3,4-dimethylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol;(3R,4S)-4-(4-hydroxy-3-methylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol;(3R,4S)-3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol;(3R,4S)-3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
CID 158587612
6-ethyl-4-(3-fluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol;6-ethyl-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxy-2-methylphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol;6-ethyl-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxy-3-methylphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol;6-ethyl-3-(4-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methylphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
CID 162201339
3-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)-6-methyl-2H-chromen-7-ol
CID 122699413
3-amino-5-methoxy-2,3-dihydro-1-benzofuran-6-ol
CID 55292013
(4R)-4-(2,3-difluoro-4-hydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
CID 130286294

Frequently Asked Questions

What is the IUPAC name of 5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol?
The IUPAC name of 5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol (CID 130286345) is 5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol?
The canonical SMILES for 5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol is COc1cc(C2COc3cc(O)c(C)cc3C2c2ccc(O)cc2)cc(O)c1O.
What is the InChIKey of 5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol?
The InChIKey is PUMDTPJVASDJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-12-7-16-20(10-18(12)25)29-11-17(22(16)13-3-5-15(24)6-4-13)14-8-19(26)23(27)21(9-14)28-2/h3-10,17,22,24-27H,11H2,1-2H3.
What are the key properties of 5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol?
5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol has a molecular weight of 394.42 g/mol, XLogP of 4.13, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-hydroxy-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-3-yl]-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 130286345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).