5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde

C27H38ClNO4 — CID 135387285

IUPAC5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(NC2COC2)[C@@H]1C
InChIInChI=1S/C27H38ClNO4/c1-16(7-9-21-25(31)22(13-30)18(3)24(28)26(21)32-6)11-12-27(5)17(2)8-10-23(19(27)4)29-20-14-33-15-20/h7,11-13,17,19-20,23,29,31H,8-10,14-15H2,1-6H3/b12-11+,16-7+/t17-,19+,23?,27+/m1/s1
InChIKeyRIAZDSKYIIXDAD-LXNUQJOZSA-N
MW476.06 g/mol
LogP5.65
Rot. Bonds8

About 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]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-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde (PubChem CID 135387285) has the molecular formula C27H38ClNO4 and a molecular weight of 476.06 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-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
PubChem CID135387285
Molecular FormulaC27H38ClNO4
Molecular Weight476.06 g/mol
Exact Mass475.25
IUPAC Name5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde
SMILESCOc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(NC2COC2)[C@@H]1C
InChIInChI=1S/C27H38ClNO4/c1-16(7-9-21-25(31)22(13-30)18(3)24(28)26(21)32-6)11-12-27(5)17(2)8-10-23(19(27)4)29-20-14-33-15-20/h7,11-13,17,19-20,23,29,31H,8-10,14-15H2,1-6H3/b12-11+,16-7+/t17-,19+,23?,27+/m1/s1
InChIKeyRIAZDSKYIIXDAD-LXNUQJOZSA-N
XLogP5.65
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.06
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde with MolForge

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

Launch Full Analysis

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-(oxetan-3-ylamino)cyclohexyl]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-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde (CID 135387285) is 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-(oxetan-3-ylamino)cyclohexyl]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-(oxetan-3-ylamino)cyclohexyl]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-(oxetan-3-ylamino)cyclohexyl]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(NC2COC2)[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-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde?
The InChIKey is RIAZDSKYIIXDAD-LXNUQJOZSA-N. The full InChI is InChI=1S/C27H38ClNO4/c1-16(7-9-21-25(31)22(13-30)18(3)24(28)26(21)32-6)11-12-27(5)17(2)8-10-23(19(27)4)29-20-14-33-15-20/h7,11-13,17,19-20,23,29,31H,8-10,14-15H2,1-6H3/b12-11+,16-7+/t17-,19+,23?,27+/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-(oxetan-3-ylamino)cyclohexyl]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-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde has a molecular weight of 476.06 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(oxetan-3-ylamino)cyclohexyl]penta-2,4-dienyl]benzaldehyde is sourced from PubChem (CID 135387285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).