5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

C26H26O6 — CID 45113120

IUPAC5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
SMILESCOc1cc(O)ccc1-c1oc2c3c(cc(O)c2c(=O)c1CC=C(C)C)OC(C)(C)C=C3
InChIInChI=1S/C26H26O6/c1-14(2)6-8-18-23(29)22-19(28)13-21-17(10-11-26(3,4)32-21)25(22)31-24(18)16-9-7-15(27)12-20(16)30-5/h6-7,9-13,27-28H,8H2,1-5H3
InChIKeyNPAJALZPHFWKAM-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.57
Rot. Bonds4

About 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one

5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one (PubChem CID 45113120) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
PubChem CID45113120
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
SMILESCOc1cc(O)ccc1-c1oc2c3c(cc(O)c2c(=O)c1CC=C(C)C)OC(C)(C)C=C3
InChIInChI=1S/C26H26O6/c1-14(2)6-8-18-23(29)22-19(28)13-21-17(10-11-26(3,4)32-21)25(22)31-24(18)16-9-7-15(27)12-20(16)30-5/h6-7,9-13,27-28H,8H2,1-5H3
InChIKeyNPAJALZPHFWKAM-UHFFFAOYSA-N
XLogP5.57
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.57
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

5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
CID 162859073
8-[(1S,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one;2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 160838410
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 102440104
7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 14237658
9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one
CID 162843918
(7R)-5-hydroxy-7-(4-hydroxy-2-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162938998
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 162944028
2-(3-hydroxypropyl)-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 71460592
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 15478905
5-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 163094428

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one?
The IUPAC name of 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one (CID 45113120) is 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one?
The canonical SMILES for 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one is COc1cc(O)ccc1-c1oc2c3c(cc(O)c2c(=O)c1CC=C(C)C)OC(C)(C)C=C3.
What is the InChIKey of 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one?
The InChIKey is NPAJALZPHFWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-14(2)6-8-18-23(29)22-19(28)13-21-17(10-11-26(3,4)32-21)25(22)31-24(18)16-9-7-15(27)12-20(16)30-5/h6-7,9-13,27-28H,8H2,1-5H3.
What are the key properties of 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one?
5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one has a molecular weight of 434.49 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 45113120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).