4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

C20H30O8 — CID 135337991

IUPAC4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESC[C@@H]1CC(O)CCCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C20H30O8/c1-14-13-15(21)7-5-3-2-4-6-8-17(16(22)9-11-19(25)27-14)28-20(26)12-10-18(23)24/h9,11,14-15,17,21H,2-8,10,12-13H2,1H3,(H,23,24)/b11-9+/t14-,15?,17+/m1/s1
InChIKeyMCGAXEIZZWCGNE-UDVFLGKOSA-N
MW398.45 g/mol
LogP2.32
Rot. Bonds4

About 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 135337991) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
PubChem CID135337991
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESC[C@@H]1CC(O)CCCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C20H30O8/c1-14-13-15(21)7-5-3-2-4-6-8-17(16(22)9-11-19(25)27-14)28-20(26)12-10-18(23)24/h9,11,14-15,17,21H,2-8,10,12-13H2,1H3,(H,23,24)/b11-9+/t14-,15?,17+/m1/s1
InChIKeyMCGAXEIZZWCGNE-UDVFLGKOSA-N
XLogP2.32
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

A-26771B
CID 11143436
4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 132967551
13-Hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
CID 6366720
[1-(2,5-Dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-10-hydroxydecyl] acetate
CID 137632811
4-oxo-5S-succinyl-12-hydroxy-15R-hexadeca-3E-enolide
CID 164620579
Sacrolide A
CID 101883941
Cladospolide D
CID 10966200
4-[[(3E,6R,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 155899714
(3E,6S,16R)-6-hydroxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 10517031
(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56667024
4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate
CID 56673951
[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate
CID 56683920

Frequently Asked Questions

What is the IUPAC name of 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (CID 135337991) is 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is C[C@@H]1CC(O)CCCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1.
What is the InChIKey of 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is MCGAXEIZZWCGNE-UDVFLGKOSA-N. The full InChI is InChI=1S/C20H30O8/c1-14-13-15(21)7-5-3-2-4-6-8-17(16(22)9-11-19(25)27-14)28-20(26)12-10-18(23)24/h9,11,14-15,17,21H,2-8,10,12-13H2,1H3,(H,23,24)/b11-9+/t14-,15?,17+/m1/s1.
What are the key properties of 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid has a molecular weight of 398.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 135337991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).