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

C26H30O4 — CID 102238291

IUPAC(2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
SMILESCOc1cc(O)cc(O)c1C(=O)C1CC(CCC=C(C)C)=CC[C@H]1c1ccccc1
InChIInChI=1S/C26H30O4/c1-17(2)8-7-9-18-12-13-21(19-10-5-4-6-11-19)22(14-18)26(29)25-23(28)15-20(27)16-24(25)30-3/h4-6,8,10-12,15-16,21-22,27-28H,7,9,13-14H2,1-3H3/t21-,22?/m0/s1
InChIKeyLPKJICQWVHIRIV-HMTLIYDFSA-N
MW406.52 g/mol
LogP6.16
Rot. Bonds7

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

(2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone (PubChem CID 102238291) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
PubChem CID102238291
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
SMILESCOc1cc(O)cc(O)c1C(=O)C1CC(CCC=C(C)C)=CC[C@H]1c1ccccc1
InChIInChI=1S/C26H30O4/c1-17(2)8-7-9-18-12-13-21(19-10-5-4-6-11-19)22(14-18)26(29)25-23(28)15-20(27)16-24(25)30-3/h4-6,8,10-12,15-16,21-22,27-28H,7,9,13-14H2,1-3H3/t21-,22?/m0/s1
InChIKeyLPKJICQWVHIRIV-HMTLIYDFSA-N
XLogP6.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.16
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

(2,4-dihydroxy-6-methoxyphenyl)-[3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 163104926
[3-hydroxy-5-methoxy-2-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]phenyl] acetate
CID 25023352
(2,6-dimethoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 175847800
(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-[3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 73105499
(2,4-dihydroxy-6-methoxyphenyl)-[3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 66976619
(2,4-dihydroxy-6-methoxyphenyl)-[(1S,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone;(2,6-dihydroxy-4-methylphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone;[(1S,2S,5S)-3-methyl-2-(3-methylbut-2-enyl)-5-phenylcyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone
CID 159820922
[(1R,6R)-6-(2,5-difluorophenyl)-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 175847730
(2,6-dihydroxy-3,4-dimethoxyphenyl)-[4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
CID 14585491
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-4-phenylbut-2-en-1-one
CID 46224960
5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 90326819
methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323
methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate
CID 24864449

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
The IUPAC name of (2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone (CID 102238291) is (2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone is COc1cc(O)cc(O)c1C(=O)C1CC(CCC=C(C)C)=CC[C@H]1c1ccccc1.
What is the InChIKey of (2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
The InChIKey is LPKJICQWVHIRIV-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H30O4/c1-17(2)8-7-9-18-12-13-21(19-10-5-4-6-11-19)22(14-18)26(29)25-23(28)15-20(27)16-24(25)30-3/h4-6,8,10-12,15-16,21-22,27-28H,7,9,13-14H2,1-3H3/t21-,22?/m0/s1.
What are the key properties of (2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?
(2,4-dihydroxy-6-methoxyphenyl)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone has a molecular weight of 406.52 g/mol, XLogP of 6.16, 7 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)-[(6R)-3-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 102238291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).