5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde

C25H33ClO5 — CID 11123204

IUPAC5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(OC)c1CC1OC1(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C25H33ClO5/c1-14-8-9-19(28)16(3)24(14,4)10-11-25(5)20(31-25)12-17-22(29-6)18(13-27)15(2)21(26)23(17)30-7/h10-11,13-14,16,20H,8-9,12H2,1-7H3/b11-10+/t14-,16+,20?,24+,25?/m1/s1
InChIKeyKIVOGSVZBUZKSW-CKBKMSNVSA-N
MW448.99 g/mol
LogP5.38
Rot. Bonds7

About 5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde

5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde (PubChem CID 11123204) has the molecular formula C25H33ClO5 and a molecular weight of 448.99 g/mol. Its IUPAC name is 5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde
PubChem CID11123204
Molecular FormulaC25H33ClO5
Molecular Weight448.99 g/mol
Exact Mass448.20
IUPAC Name5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(OC)c1CC1OC1(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C25H33ClO5/c1-14-8-9-19(28)16(3)24(14,4)10-11-25(5)20(31-25)12-17-22(29-6)18(13-27)15(2)21(26)23(17)30-7/h10-11,13-14,16,20H,8-9,12H2,1-7H3/b11-10+/t14-,16+,20?,24+,25?/m1/s1
InChIKeyKIVOGSVZBUZKSW-CKBKMSNVSA-N
XLogP5.38
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-4,6-dihydroxy-2-methyl-5-((2E,4E)-3-methyl-5-((1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadien-1-yl)benzaldehyde
CID 11258227
Ilicicolin C
CID 24094116
4-O-Methylascochlorin
CID 6441595
Pestalone
CID 10071878
5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxy-6-methylbenzaldehyde
CID 10337983
5-chloro-3-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-methylbenzaldehyde
CID 10950157
5-chloro-2,4-dihydroxy-3-[(E,4R)-4-hydroxy-3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enyl]-6-methylbenzaldehyde
CID 11384681
Dimethyl radicicol
CID 11269387
LL-Z1272alpha epoxide
CID 130346713
Pestalone F
CID 155549520
5-[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]phenoxy]-5-oxopentanoic acid
CID 10324338
2,4-diacetyloxy-5-chloro-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzoic acid
CID 10874817

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde?
The IUPAC name of 5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde (CID 11123204) is 5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde.
What is the SMILES notation for 5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde?
The canonical SMILES for 5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde is COc1c(Cl)c(C)c(C=O)c(OC)c1CC1OC1(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of 5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde?
The InChIKey is KIVOGSVZBUZKSW-CKBKMSNVSA-N. The full InChI is InChI=1S/C25H33ClO5/c1-14-8-9-19(28)16(3)24(14,4)10-11-25(5)20(31-25)12-17-22(29-6)18(13-27)15(2)21(26)23(17)30-7/h10-11,13-14,16,20H,8-9,12H2,1-7H3/b11-10+/t14-,16+,20?,24+,25?/m1/s1.
What are the key properties of 5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde?
5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde has a molecular weight of 448.99 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dimethoxy-6-methyl-3-[[3-methyl-3-[(E)-2-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]ethenyl]oxiran-2-yl]methyl]benzaldehyde is sourced from PubChem (CID 11123204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).