[(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone

C36H36O6 — CID 124724468

IUPAC[(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@H]2[C@](C)(c3ccc(OC)cc3)CC(c3ccc(OC)cc3)=C[C@]2(O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H36O6/c1-35(27-10-18-31(41-4)19-11-27)22-26(24-6-14-29(39-2)15-7-24)23-36(38,28-12-20-32(42-5)21-13-28)34(35)33(37)25-8-16-30(40-3)17-9-25/h6-21,23,34,38H,22H2,1-5H3/t34-,35-,36-/m0/s1
InChIKeyYZTLKJZQZFEQCF-KVBYWJEESA-N
MW564.68 g/mol
LogP6.85
Rot. Bonds9

About [(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone

[(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 124724468) has the molecular formula C36H36O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is [(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone
PubChem CID124724468
Molecular FormulaC36H36O6
Molecular Weight564.68 g/mol
Exact Mass564.25
IUPAC Name[(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@H]2[C@](C)(c3ccc(OC)cc3)CC(c3ccc(OC)cc3)=C[C@]2(O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H36O6/c1-35(27-10-18-31(41-4)19-11-27)22-26(24-6-14-29(39-2)15-7-24)23-36(38,28-12-20-32(42-5)21-13-28)34(35)33(37)25-8-16-30(40-3)17-9-25/h6-21,23,34,38H,22H2,1-5H3/t34-,35-,36-/m0/s1
InChIKeyYZTLKJZQZFEQCF-KVBYWJEESA-N
XLogP6.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone
CID 2854083
(1S)-4-(4-methoxyphenyl)-2,2,6,6-tetramethylcyclohex-3-ene-1-carboxylic acid
CID 125490306
(6-methoxynaphthalen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477818
(E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one
CID 51722306
(1R)-4-(4-methoxyphenyl)-2,2-dimethylcyclohex-3-ene-1-carboxylic acid
CID 125490358
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
(3,5-dimethylcyclohexyl)-(4-methoxyphenyl)methanone
CID 64729483
(4-methoxyphenyl)-(oxan-2-yl)methanone
CID 62212790
[1-[4-(4-methoxyphenyl)phenyl]cyclopropyl]carbamic acid
CID 121483236
2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
CID 102598154
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
CID 132502479

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone (CID 124724468) is [(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@H]2[C@](C)(c3ccc(OC)cc3)CC(c3ccc(OC)cc3)=C[C@]2(O)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is YZTLKJZQZFEQCF-KVBYWJEESA-N. The full InChI is InChI=1S/C36H36O6/c1-35(27-10-18-31(41-4)19-11-27)22-26(24-6-14-29(39-2)15-7-24)23-36(38,28-12-20-32(42-5)21-13-28)34(35)33(37)25-8-16-30(40-3)17-9-25/h6-21,23,34,38H,22H2,1-5H3/t34-,35-,36-/m0/s1.
What are the key properties of [(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone?
[(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 564.68 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 124724468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).