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

C25H31ClO6 — CID 13239329

IUPAC2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
SMILESCC(/C=C/[C@]1(C)[C@H](C)C(=O)CC[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCC(=O)O
InChIInChI=1S/C25H31ClO6/c1-14(10-11-25(5)15(2)7-9-20(28)17(25)4)6-8-18-23(31)19(12-27)16(3)22(26)24(18)32-13-21(29)30/h6,10-12,15,17,31H,7-9,13H2,1-5H3,(H,29,30)/b11-10+,14-6+/t15-,17+,25-/m0/s1
InChIKeyYRRAKQFQGINEPT-DHVHQQCNSA-N
MW462.97 g/mol
LogP5.32
Rot. Bonds8

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

2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid (PubChem CID 13239329) has the molecular formula C25H31ClO6 and a molecular weight of 462.97 g/mol. Its IUPAC name is 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
PubChem CID13239329
Molecular FormulaC25H31ClO6
Molecular Weight462.97 g/mol
Exact Mass462.18
IUPAC Name2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
SMILESCC(/C=C/[C@]1(C)[C@H](C)C(=O)CC[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCC(=O)O
InChIInChI=1S/C25H31ClO6/c1-14(10-11-25(5)15(2)7-9-20(28)17(25)4)6-8-18-23(31)19(12-27)16(3)22(26)24(18)32-13-21(29)30/h6,10-12,15,17,31H,7-9,13H2,1-5H3,(H,29,30)/b11-10+,14-6+/t15-,17+,25-/m0/s1
InChIKeyYRRAKQFQGINEPT-DHVHQQCNSA-N
XLogP5.32
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.97
LogP ≤ 55.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid (CID 13239329) is 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-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-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid is CC(/C=C/[C@]1(C)[C@H](C)C(=O)CC[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
The InChIKey is YRRAKQFQGINEPT-DHVHQQCNSA-N. The full InChI is InChI=1S/C25H31ClO6/c1-14(10-11-25(5)15(2)7-9-20(28)17(25)4)6-8-18-23(31)19(12-27)16(3)22(26)24(18)32-13-21(29)30/h6,10-12,15,17,31H,7-9,13H2,1-5H3,(H,29,30)/b11-10+,14-6+/t15-,17+,25-/m0/s1.
What are the key properties of 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid?
2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid has a molecular weight of 462.97 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2S,6S)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid is sourced from PubChem (CID 13239329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).