2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde

C23H36O4 — CID 53320241

IUPAC2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde
SMILESCc1cc(O)c(CC(O)C(C)CC[C@H]2[C@@H](C)CCCC2(C)C)c(O)c1C=O
InChIInChI=1S/C23H36O4/c1-14-7-6-10-23(4,5)19(14)9-8-15(2)20(25)12-17-21(26)11-16(3)18(13-24)22(17)27/h11,13-15,19-20,25-27H,6-10,12H2,1-5H3/t14-,15?,19-,20?/m0/s1
InChIKeyVMKISOBQXVKOEY-RLQQDGNTSA-N
MW376.54 g/mol
LogP5.00
Rot. Bonds7

About 2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde

2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde (PubChem CID 53320241) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde
PubChem CID53320241
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde
SMILESCc1cc(O)c(CC(O)C(C)CC[C@H]2[C@@H](C)CCCC2(C)C)c(O)c1C=O
InChIInChI=1S/C23H36O4/c1-14-7-6-10-23(4,5)19(14)9-8-15(2)20(25)12-17-21(26)11-16(3)18(13-24)22(17)27/h11,13-15,19-20,25-27H,6-10,12H2,1-5H3/t14-,15?,19-,20?/m0/s1
InChIKeyVMKISOBQXVKOEY-RLQQDGNTSA-N
XLogP5.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.00
H-Bond Donors ≤ 53
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 2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde?
The IUPAC name of 2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde (CID 53320241) is 2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde.
What is the SMILES notation for 2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde?
The canonical SMILES for 2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde is Cc1cc(O)c(CC(O)C(C)CC[C@H]2[C@@H](C)CCCC2(C)C)c(O)c1C=O.
What is the InChIKey of 2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde?
The InChIKey is VMKISOBQXVKOEY-RLQQDGNTSA-N. The full InChI is InChI=1S/C23H36O4/c1-14-7-6-10-23(4,5)19(14)9-8-15(2)20(25)12-17-21(26)11-16(3)18(13-24)22(17)27/h11,13-15,19-20,25-27H,6-10,12H2,1-5H3/t14-,15?,19-,20?/m0/s1.
What are the key properties of 2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde?
2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde has a molecular weight of 376.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde is sourced from PubChem (CID 53320241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).