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

C23H31ClO6 — CID 125416233

IUPAC5-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
SMILESCc1c(Cl)c(O)c(C/C=C(\CO)[C@H](O)C[C@]2(C)[C@H](C)CCC(=O)[C@H]2C)c(O)c1C=O
InChIInChI=1S/C23H31ClO6/c1-12-5-8-18(27)14(3)23(12,4)9-19(28)15(10-25)6-7-16-21(29)17(11-26)13(2)20(24)22(16)30/h6,11-12,14,19,25,28-30H,5,7-10H2,1-4H3/b15-6+/t12-,14-,19-,23-/m1/s1
InChIKeyHDMBFAOOJCPAHR-SOLRKFQYSA-N
MW438.95 g/mol
LogP3.73
Rot. Bonds7

About 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

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 (PubChem CID 125416233) has the molecular formula C23H31ClO6 and a molecular weight of 438.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID125416233
Molecular FormulaC23H31ClO6
Molecular Weight438.95 g/mol
Exact Mass438.18
IUPAC Name5-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
SMILESCc1c(Cl)c(O)c(C/C=C(\CO)[C@H](O)C[C@]2(C)[C@H](C)CCC(=O)[C@H]2C)c(O)c1C=O
InChIInChI=1S/C23H31ClO6/c1-12-5-8-18(27)14(3)23(12,4)9-19(28)15(10-25)6-7-16-21(29)17(11-26)13(2)20(24)22(16)30/h6,11-12,14,19,25,28-30H,5,7-10H2,1-4H3/b15-6+/t12-,14-,19-,23-/m1/s1
InChIKeyHDMBFAOOJCPAHR-SOLRKFQYSA-N
XLogP3.73
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2,4-dihydroxy-3-[4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde
CID 74478856
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
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
[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-4-carboxylate
CID 11027613
2,4-dihydroxy-3-[2-hydroxy-3-methylidene-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pentyl]-5-methylbenzaldehyde
CID 101250968
5-chloro-2,4-dihydroxy-3-[(2E,6E)-11-hydroxy-3,6,10-trimethylundeca-2,6-dienyl]-6-methylbenzaldehyde
CID 157464663
2-[[5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl]methylideneamino]acetamide
CID 135544315
[9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate
CID 123989170

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cl)c(O)c(C/C=C(\CO)[C@H](O)C[C@]2(C)[C@H](C)CCC(=O)[C@H]2C)c(O)c1C=O.
What is the InChIKey of 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?
The InChIKey is HDMBFAOOJCPAHR-SOLRKFQYSA-N. The full InChI is InChI=1S/C23H31ClO6/c1-12-5-8-18(27)14(3)23(12,4)9-19(28)15(10-25)6-7-16-21(29)17(11-26)13(2)20(24)22(16)30/h6,11-12,14,19,25,28-30H,5,7-10H2,1-4H3/b15-6+/t12-,14-,19-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 438.95 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125416233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).