9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one

C26H26O5 — CID 162843918

IUPAC9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one
SMILESCC(C)=CCC1=C(c2ccc(O)cc2O)Cc2c3c(cc(O)c2C1=O)OC(C)(C)C=C3
InChIInChI=1S/C26H26O5/c1-14(2)5-7-18-19(16-8-6-15(27)11-21(16)28)12-20-17-9-10-26(3,4)31-23(17)13-22(29)24(20)25(18)30/h5-6,8-11,13,27-29H,7,12H2,1-4H3
InChIKeyWUBUWBUVAKMGCO-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.54
Rot. Bonds3

About 9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one

9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one (PubChem CID 162843918) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one.

Molecular Properties

Compound Name9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one
PubChem CID162843918
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one
SMILESCC(C)=CCC1=C(c2ccc(O)cc2O)Cc2c3c(cc(O)c2C1=O)OC(C)(C)C=C3
InChIInChI=1S/C26H26O5/c1-14(2)5-7-18-19(16-8-6-15(27)11-21(16)28)12-20-17-9-10-26(3,4)31-23(17)13-22(29)24(20)25(18)30/h5-6,8-11,13,27-29H,7,12H2,1-4H3
InChIKeyWUBUWBUVAKMGCO-UHFFFAOYSA-N
XLogP5.54
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one?
The IUPAC name of 9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one (CID 162843918) is 9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one.
What is the SMILES notation for 9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one?
The canonical SMILES for 9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one is CC(C)=CCC1=C(c2ccc(O)cc2O)Cc2c3c(cc(O)c2C1=O)OC(C)(C)C=C3.
What is the InChIKey of 9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one?
The InChIKey is WUBUWBUVAKMGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-14(2)5-7-18-19(16-8-6-15(27)11-21(16)28)12-20-17-9-10-26(3,4)31-23(17)13-22(29)24(20)25(18)30/h5-6,8-11,13,27-29H,7,12H2,1-4H3.
What are the key properties of 9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one?
9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one has a molecular weight of 418.49 g/mol, XLogP of 5.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dihydroxyphenyl)-6-hydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)-10H-benzo[f]chromen-7-one is sourced from PubChem (CID 162843918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).