2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde

C23H32O5 — CID 74478856

IUPAC2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde
SMILESCC(=CCc1c(O)cc(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C
InChIInChI=1S/C23H32O5/c1-13(6-8-17-20(26)10-14(2)18(12-24)22(17)28)21(27)11-23(5)15(3)7-9-19(25)16(23)4/h6,10,12,15-16,21,26-28H,7-9,11H2,1-5H3
InChIKeyBQAWIDAQBDWCGH-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.10
Rot. Bonds6

About 2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde

2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde (PubChem CID 74478856) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde
PubChem CID74478856
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde
SMILESCC(=CCc1c(O)cc(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C
InChIInChI=1S/C23H32O5/c1-13(6-8-17-20(26)10-14(2)18(12-24)22(17)28)21(27)11-23(5)15(3)7-9-19(25)16(23)4/h6,10,12,15-16,21,26-28H,7-9,11H2,1-5H3
InChIKeyBQAWIDAQBDWCGH-UHFFFAOYSA-N
XLogP4.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-3-[(4S)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
CID 163059586
2,4-dihydroxy-6-methyl-3-[(E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]benzaldehyde
CID 163188080
5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-(hydroxymethyl)-5-[(1R,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
CID 125416233
5-chloro-2,4-dihydroxy-3-[(E)-2-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-enyl]-6-methylbenzaldehyde
CID 172883269
[(E,2S)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] butanoate
CID 71551561
2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde
CID 101250968
[(1S,2S,3S,4R)-3-[(1E,3E)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methylpenta-1,3-dienyl]-2,3,4-trimethyl-5-oxocyclohexyl] acetate
CID 10526557
5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1S,2S,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde
CID 163186888
3-[(2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 164609535
3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,4-dihydroxy-6-methylbenzaldehyde
CID 85199232
2,4-dihydroxy-3-[2-hydroxy-3-methyl-5-[(1S,6S)-2,2,6-trimethylcyclohexyl]pentyl]-6-methylbenzaldehyde
CID 53320241
4-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)penta-2,4-dienyl]phenoxy]butanoic acid
CID 10117298

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde?
The IUPAC name of 2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde (CID 74478856) is 2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde.
What is the SMILES notation for 2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde?
The canonical SMILES for 2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde is CC(=CCc1c(O)cc(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C.
What is the InChIKey of 2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde?
The InChIKey is BQAWIDAQBDWCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c1-13(6-8-17-20(26)10-14(2)18(12-24)22(17)28)21(27)11-23(5)15(3)7-9-19(25)16(23)4/h6,10,12,15-16,21,26-28H,7-9,11H2,1-5H3.
What are the key properties of 2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde?
2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde has a molecular weight of 388.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde is sourced from PubChem (CID 74478856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).