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]benzaldehyde

C24H31ClO4 — CID 6441595

About 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]benzaldehyde

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]benzaldehyde (PubChem CID 6441595) has the molecular formula C24H31ClO4 and a molecular weight of 418.96 g/mol. Its IUPAC name is 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]benzaldehyde.

Molecular Properties

• Compound Name: 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]benzaldehyde
• PubChem CID: 6441595
• Molecular Formula: C24H31ClO4
• Molecular Weight: 418.96 g/mol
• Exact Mass: 418.19
• IUPAC Name: 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]benzaldehyde
• SMILES: COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
• InChI: InChI=1S/C24H31ClO4/c1-14(11-12-24(5)15(2)8-10-20(27)17(24)4)7-9-18-22(28)19(13-26)16(3)21(25)23(18)29-6/h7,11-13,15,17,28H,8-10H2,1-6H3/b12-11+,14-7+/t15-,17+,24+/m1/s1
• InChIKey: XUAAAHFMBMDZCQ-UMXIGZEWSA-N
• XLogP: 5.86
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.96
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]benzaldehyde?

The IUPAC name of 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]benzaldehyde (CID 6441595) is 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]benzaldehyde.

What is the SMILES notation for 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]benzaldehyde?

The canonical SMILES for 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]benzaldehyde is COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.

What is the InChIKey of 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]benzaldehyde?

The InChIKey is XUAAAHFMBMDZCQ-UMXIGZEWSA-N. The full InChI is InChI=1S/C24H31ClO4/c1-14(11-12-24(5)15(2)8-10-20(27)17(24)4)7-9-18-22(28)19(13-26)16(3)21(25)23(18)29-6/h7,11-13,15,17,28H,8-10H2,1-6H3/b12-11+,14-7+/t15-,17+,24+/m1/s1.

What are the key properties of 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]benzaldehyde?

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]benzaldehyde has a molecular weight of 418.96 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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]benzaldehyde is sourced from PubChem (CID 6441595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).