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

C28H35ClO7 — CID 10324338

IUPAC5-[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
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)CCCC(=O)O
InChIInChI=1S/C28H35ClO7/c1-16(13-14-28(5)17(2)10-12-22(31)19(28)4)9-11-20-26(35)21(15-30)18(3)25(29)27(20)36-24(34)8-6-7-23(32)33/h9,13-15,17,19,35H,6-8,10-12H2,1-5H3,(H,32,33)/b14-13+,16-9+/t17-,19+,28+/m1/s1
InChIKeyZQFJAYPXULOTOI-NDXMFXSYSA-N
MW519.03 g/mol
LogP6.01
Rot. Bonds10

About 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

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 (PubChem CID 10324338) has the molecular formula C28H35ClO7 and a molecular weight of 519.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID10324338
Molecular FormulaC28H35ClO7
Molecular Weight519.03 g/mol
Exact Mass518.21
IUPAC Name5-[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
SMILESCC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)CCCC(=O)O
InChIInChI=1S/C28H35ClO7/c1-16(13-14-28(5)17(2)10-12-22(31)19(28)4)9-11-20-26(35)21(15-30)18(3)25(29)27(20)36-24(34)8-6-7-23(32)33/h9,13-15,17,19,35H,6-8,10-12H2,1-5H3,(H,32,33)/b14-13+,16-9+/t17-,19+,28+/m1/s1
InChIKeyZQFJAYPXULOTOI-NDXMFXSYSA-N
XLogP6.01
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.03
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
(5z)-12-Chloro-13,15-Dihydroxy-4,7,8,9-Tetrahydro-2-Benzoxacyclotridecine-1,10(3h,11h)-Dione
CID 11963551
Microlactone, 15c
CID 24824498
Armillaricin
CID 131752426
Mollicellin D
CID 152840
4-O-Methylascochlorin
CID 6441595
(5Z)-13-Chloro-14,16-dihydroxy-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione
CID 24916788
Microlactone, 15b
CID 11046412
5-chloro-3-[(2E,6E)-7-(5,5-dimethyl-4-oxofuran-2-yl)-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 10477147
Monomethyl radicicol
CID 11494620
Pannarin
CID 162780

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1OC(=O)CCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is ZQFJAYPXULOTOI-NDXMFXSYSA-N. The full InChI is InChI=1S/C28H35ClO7/c1-16(13-14-28(5)17(2)10-12-22(31)19(28)4)9-11-20-26(35)21(15-30)18(3)25(29)27(20)36-24(34)8-6-7-23(32)33/h9,13-15,17,19,35H,6-8,10-12H2,1-5H3,(H,32,33)/b14-13+,16-9+/t17-,19+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 519.03 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10324338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).