O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate

C34H40O3S — CID 143366142

IUPACO-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate
SMILESCCC(CC)(c1ccc(C#CC(O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=S)OC)cc2)c(O)c1
InChIInChI=1S/C34H40O3S/c1-8-34(9-2,27-16-14-25(23(3)20-27)15-19-31(36)33(4,5)6)28-17-18-29(30(35)22-28)26-12-10-24(11-13-26)21-32(38)37-7/h10-14,16-18,20,22,31,35-36H,8-9,21H2,1-7H3
InChIKeyPBAQWJPOEMTNCV-UHFFFAOYSA-N
MW528.76 g/mol
LogP7.75
Rot. Bonds7

About O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate

O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate (PubChem CID 143366142) has the molecular formula C34H40O3S and a molecular weight of 528.76 g/mol. Its IUPAC name is O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate.

Molecular Properties

Compound NameO-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate
PubChem CID143366142
Molecular FormulaC34H40O3S
Molecular Weight528.76 g/mol
Exact Mass528.27
IUPAC NameO-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate
SMILESCCC(CC)(c1ccc(C#CC(O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=S)OC)cc2)c(O)c1
InChIInChI=1S/C34H40O3S/c1-8-34(9-2,27-16-14-25(23(3)20-27)15-19-31(36)33(4,5)6)28-17-18-29(30(35)22-28)26-12-10-24(11-13-26)21-32(38)37-7/h10-14,16-18,20,22,31,35-36H,8-9,21H2,1-7H3
InChIKeyPBAQWJPOEMTNCV-UHFFFAOYSA-N
XLogP7.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.76
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-1-(2-methyl-4-propylphenyl)pent-1-yn-3-ol
CID 143107336
ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
CID 143366317
2-[6-[2-methyl-4-[3-[3-methyl-4-(4,4,4-trifluoro-3-hydroxybut-1-ynyl)phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid
CID 143366091
methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
CID 143366084
1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol
CID 69335731
ethane;methyl 2-[4-[4-(3-ethylpentan-3-yl)-2-methylphenyl]phenyl]acetate
CID 143366332
4-[3-[4-[3-hydroxy-3-(1-methylcyclopentyl)prop-1-ynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol
CID 58598293
methyl 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
CID 57443542
1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane
CID 58183979
2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
CID 158944036
4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol
CID 88968242
[6,6,6-trifluoro-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-5-methyl-5-(trifluoromethyl)hex-1-yn-3-yl] acetate
CID 143106916

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate?
The IUPAC name of O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate (CID 143366142) is O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate.
What is the SMILES notation for O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate?
The canonical SMILES for O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate is CCC(CC)(c1ccc(C#CC(O)C(C)(C)C)c(C)c1)c1ccc(-c2ccc(CC(=S)OC)cc2)c(O)c1.
What is the InChIKey of O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate?
The InChIKey is PBAQWJPOEMTNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O3S/c1-8-34(9-2,27-16-14-25(23(3)20-27)15-19-31(36)33(4,5)6)28-17-18-29(30(35)22-28)26-12-10-24(11-13-26)21-32(38)37-7/h10-14,16-18,20,22,31,35-36H,8-9,21H2,1-7H3.
What are the key properties of O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate?
O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate has a molecular weight of 528.76 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-[4-[2-hydroxy-4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-ynyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]ethanethioate is sourced from PubChem (CID 143366142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).