2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid

C26H33ClO6 — CID 10885269

IUPAC2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
SMILESCOc1c(C=O)c(C)c(Cl)c(OCC(=O)O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C26H33ClO6/c1-15(11-12-26(5)16(2)8-10-21(29)18(26)4)7-9-19-24(32-6)20(13-28)17(3)23(27)25(19)33-14-22(30)31/h7,11-13,16,18H,8-10,14H2,1-6H3,(H,30,31)/b12-11+,15-7+/t16-,18+,26+/m1/s1
InChIKeyILHZGZGWIHRDRS-CJSOUGSASA-N
MW477.00 g/mol
LogP5.62
Rot. Bonds9

About 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid

2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid (PubChem CID 10885269) has the molecular formula C26H33ClO6 and a molecular weight of 477.00 g/mol. Its IUPAC name is 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
PubChem CID10885269
Molecular FormulaC26H33ClO6
Molecular Weight477.00 g/mol
Exact Mass476.20
IUPAC Name2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
SMILESCOc1c(C=O)c(C)c(Cl)c(OCC(=O)O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C26H33ClO6/c1-15(11-12-26(5)16(2)8-10-21(29)18(26)4)7-9-19-24(32-6)20(13-28)17(3)23(27)25(19)33-14-22(30)31/h7,11-13,16,18H,8-10,14H2,1-6H3,(H,30,31)/b12-11+,15-7+/t16-,18+,26+/m1/s1
InChIKeyILHZGZGWIHRDRS-CJSOUGSASA-N
XLogP5.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid (CID 10885269) is 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid is COc1c(C=O)c(C)c(Cl)c(OCC(=O)O)c1C/C=C(C)/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
The InChIKey is ILHZGZGWIHRDRS-CJSOUGSASA-N. The full InChI is InChI=1S/C26H33ClO6/c1-15(11-12-26(5)16(2)8-10-21(29)18(26)4)7-9-19-24(32-6)20(13-28)17(3)23(27)25(19)33-14-22(30)31/h7,11-13,16,18H,8-10,14H2,1-6H3,(H,30,31)/b12-11+,15-7+/t16-,18+,26+/m1/s1.
What are the key properties of 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid has a molecular weight of 477.00 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-formyl-5-methoxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid is sourced from PubChem (CID 10885269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).