4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol

C23H34O2 — CID 162770566

IUPAC4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol
SMILESCCCCCC[C@H](O)C12CC3CC(CC(c4ccc(O)cc4)(C3)C1)C2
InChIInChI=1S/C23H34O2/c1-2-3-4-5-6-21(25)23-14-17-11-18(15-23)13-22(12-17,16-23)19-7-9-20(24)10-8-19/h7-10,17-18,21,24-25H,2-6,11-16H2,1H3/t17?,18?,21-,22?,23?/m0/s1
InChIKeyCXCGSVAWQUNREE-VLRBRYLVSA-N
MW342.52 g/mol
LogP5.56
Rot. Bonds7

About 4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol

4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol (PubChem CID 162770566) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol.

Molecular Properties

Compound Name4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol
PubChem CID162770566
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol
SMILESCCCCCC[C@H](O)C12CC3CC(CC(c4ccc(O)cc4)(C3)C1)C2
InChIInChI=1S/C23H34O2/c1-2-3-4-5-6-21(25)23-14-17-11-18(15-23)13-22(12-17,16-23)19-7-9-20(24)10-8-19/h7-10,17-18,21,24-25H,2-6,11-16H2,1H3/t17?,18?,21-,22?,23?/m0/s1
InChIKeyCXCGSVAWQUNREE-VLRBRYLVSA-N
XLogP5.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)octan-1-ol
CID 63411073
1-(1-adamantyl)pentan-1-ol
CID 584500
(1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol
CID 98161321
4-[3-(4-hydroxyphenyl)-1-adamantyl]phenol;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
CID 139195042
4-(1-hydroxytridecyl)phenol
CID 57120972
1-(3-methyl-1-adamantyl)oct-7-en-1-ol
CID 107012329
[(1S)-1-[(5S,7R)-3-(4-chlorophenyl)-1-adamantyl]ethyl]azanium
CID 7428300
4-[3-ethyl-5-(4-hydroxyphenyl)-1-adamantyl]phenol
CID 118038366
4-hexadecan-7-ylphenol
CID 71320883
bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid
CID 171686660
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
4-undecan-6-ylphenol
CID 66867197

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol?
The IUPAC name of 4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol (CID 162770566) is 4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol.
What is the SMILES notation for 4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol?
The canonical SMILES for 4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol is CCCCCC[C@H](O)C12CC3CC(CC(c4ccc(O)cc4)(C3)C1)C2.
What is the InChIKey of 4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol?
The InChIKey is CXCGSVAWQUNREE-VLRBRYLVSA-N. The full InChI is InChI=1S/C23H34O2/c1-2-3-4-5-6-21(25)23-14-17-11-18(15-23)13-22(12-17,16-23)19-7-9-20(24)10-8-19/h7-10,17-18,21,24-25H,2-6,11-16H2,1H3/t17?,18?,21-,22?,23?/m0/s1.
What are the key properties of 4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol?
4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol has a molecular weight of 342.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S)-1-hydroxyheptyl]-1-adamantyl]phenol is sourced from PubChem (CID 162770566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).