4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

C20H30O8 — CID 132967551

IUPAC4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESC[C@H]1OC(=O)/C=C/C(=O)[C@@H](OC(=O)CCC(=O)O)CCCCCCCC[C@@H]1O
InChIInChI=1S/C20H30O8/c1-14-15(21)8-6-4-2-3-5-7-9-17(16(22)10-12-19(25)27-14)28-20(26)13-11-18(23)24/h10,12,14-15,17,21H,2-9,11,13H2,1H3,(H,23,24)/b12-10+/t14-,15+,17+/m1/s1
InChIKeyOMAWGNJHHJSGDZ-LXYHUSIVSA-N
MW398.45 g/mol
LogP2.32
Rot. Bonds4

About 4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 132967551) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
PubChem CID132967551
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESC[C@H]1OC(=O)/C=C/C(=O)[C@@H](OC(=O)CCC(=O)O)CCCCCCCC[C@@H]1O
InChIInChI=1S/C20H30O8/c1-14-15(21)8-6-4-2-3-5-7-9-17(16(22)10-12-19(25)27-14)28-20(26)13-11-18(23)24/h10,12,14-15,17,21H,2-9,11,13H2,1H3,(H,23,24)/b12-10+/t14-,15+,17+/m1/s1
InChIKeyOMAWGNJHHJSGDZ-LXYHUSIVSA-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,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

A-26771B
CID 11143436
Ascorbyl Linoleate
CID 54726224
Ascorbyloleate
CID 54689795
4-oxo-5S-succinyl-12-hydroxy-15R-hexadeca-3E-enolide
CID 164620579
4-[[(3E,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 132967553
Berkeleylactone K
CID 135338044
Venezenin
CID 10438659
4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 135337991
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (CID 132967551) is 4-[[(3E,6S,15S,16R)-15-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,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is C[C@H]1OC(=O)/C=C/C(=O)[C@@H](OC(=O)CCC(=O)O)CCCCCCCC[C@@H]1O.
What is the InChIKey of 4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is OMAWGNJHHJSGDZ-LXYHUSIVSA-N. The full InChI is InChI=1S/C20H30O8/c1-14-15(21)8-6-4-2-3-5-7-9-17(16(22)10-12-19(25)27-14)28-20(26)13-11-18(23)24/h10,12,14-15,17,21H,2-9,11,13H2,1H3,(H,23,24)/b12-10+/t14-,15+,17+/m1/s1.
What are the key properties of 4-[[(3E,6S,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
4-[[(3E,6S,15S,16R)-15-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,15S,16R)-15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 132967551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).