[5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone

C23H24O4 — CID 91993519

IUPAC[5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone
SMILESCC(C)=CCc1c(O)c(C(=O)c2ccccc2)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C23H24O4/c1-14(2)10-11-16-20(25)18(19(24)15-8-6-5-7-9-15)21(26)17-12-13-23(3,4)27-22(16)17/h5-10,12-13,25-26H,11H2,1-4H3
InChIKeySPMYLENUNIKPSS-UHFFFAOYSA-N
MW364.44 g/mol
LogP5.02
Rot. Bonds4

About [5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone

[5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone (PubChem CID 91993519) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is [5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone
PubChem CID91993519
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name[5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone
SMILESCC(C)=CCc1c(O)c(C(=O)c2ccccc2)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C23H24O4/c1-14(2)10-11-16-20(25)18(19(24)15-8-6-5-7-9-15)21(26)17-12-13-23(3,4)27-22(16)17/h5-10,12-13,25-26H,11H2,1-4H3
InChIKeySPMYLENUNIKPSS-UHFFFAOYSA-N
XLogP5.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 42607884
(5,7-dihydroxy-2,2-dimethylchromen-8-yl)-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]methanone
CID 10523817
7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate
CID 25245323
(E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 42607519
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
CID 637876
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
5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 15677604
8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 12049756
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162912592
10,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 162891523

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone?
The IUPAC name of [5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone (CID 91993519) is [5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone.
What is the SMILES notation for [5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone?
The canonical SMILES for [5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone is CC(C)=CCc1c(O)c(C(=O)c2ccccc2)c(O)c2c1OC(C)(C)C=C2.
What is the InChIKey of [5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone?
The InChIKey is SPMYLENUNIKPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-14(2)10-11-16-20(25)18(19(24)15-8-6-5-7-9-15)21(26)17-12-13-23(3,4)27-22(16)17/h5-10,12-13,25-26H,11H2,1-4H3.
What are the key properties of [5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone?
[5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone has a molecular weight of 364.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone is sourced from PubChem (CID 91993519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).