3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde

C24H26O4 — CID 86592388

IUPAC3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1O
InChIInChI=1S/C24H26O4/c1-28-22-8-17(13-25)7-19(23(22)27)18-2-3-21(26)20(9-18)24-10-14-4-15(11-24)6-16(5-14)12-24/h2-3,7-9,13-16,26-27H,4-6,10-12H2,1H3
InChIKeyWULMHRJPTSWVDR-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.05
Rot. Bonds4

About 3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde

3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde (PubChem CID 86592388) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde
PubChem CID86592388
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1O
InChIInChI=1S/C24H26O4/c1-28-22-8-17(13-25)7-19(23(22)27)18-2-3-21(26)20(9-18)24-10-14-4-15(11-24)6-16(5-14)12-24/h2-3,7-9,13-16,26-27H,4-6,10-12H2,1H3
InChIKeyWULMHRJPTSWVDR-UHFFFAOYSA-N
XLogP5.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde?
The IUPAC name of 3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde (CID 86592388) is 3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde.
What is the SMILES notation for 3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde?
The canonical SMILES for 3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde is COc1cc(C=O)cc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c1O.
What is the InChIKey of 3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde?
The InChIKey is WULMHRJPTSWVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-28-22-8-17(13-25)7-19(23(22)27)18-2-3-21(26)20(9-18)24-10-14-4-15(11-24)6-16(5-14)12-24/h2-3,7-9,13-16,26-27H,4-6,10-12H2,1H3.
What are the key properties of 3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde?
3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde has a molecular weight of 378.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantyl)-4-hydroxyphenyl]-4-hydroxy-5-methoxybenzaldehyde is sourced from PubChem (CID 86592388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).