(2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

C26H30O4 — CID 66976619

IUPAC(2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
SMILESCOc1cc(O)cc(O)c1C(=O)C1C(CC=C(C)C)C(C)=CCC1c1ccccc1
InChIInChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(28)14-19(27)15-23(25)30-4/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3
InChIKeyDIHCGASLQARQMP-UHFFFAOYSA-N
MW406.52 g/mol
LogP6.01
Rot. Bonds6

About (2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

(2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone (PubChem CID 66976619) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
PubChem CID66976619
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
SMILESCOc1cc(O)cc(O)c1C(=O)C1C(CC=C(C)C)C(C)=CCC1c1ccccc1
InChIInChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(28)14-19(27)15-23(25)30-4/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3
InChIKeyDIHCGASLQARQMP-UHFFFAOYSA-N
XLogP6.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
The IUPAC name of (2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone (CID 66976619) is (2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone is COc1cc(O)cc(O)c1C(=O)C1C(CC=C(C)C)C(C)=CCC1c1ccccc1.
What is the InChIKey of (2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
The InChIKey is DIHCGASLQARQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(28)14-19(27)15-23(25)30-4/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3.
What are the key properties of (2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
(2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone has a molecular weight of 406.52 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 66976619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).