4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

C20H30O8 — CID 164620579

IUPAC4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESC[C@@H]1CCC(O)CCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C20H30O8/c1-14-8-9-15(21)6-4-2-3-5-7-17(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
InChIKeyCQMHWNSCWQAFLH-CJVTYIJFSA-N
MW398.45 g/mol
LogP2.32
Rot. Bonds4

About 4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 164620579) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
PubChem CID164620579
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESC[C@@H]1CCC(O)CCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C20H30O8/c1-14-8-9-15(21)6-4-2-3-5-7-17(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
InChIKeyCQMHWNSCWQAFLH-CJVTYIJFSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (CID 164620579) is 4-[[(3E,6S,16R)-13-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)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is C[C@@H]1CCC(O)CCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C/C(=O)O1.
What is the InChIKey of 4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is CQMHWNSCWQAFLH-CJVTYIJFSA-N. The full InChI is InChI=1S/C20H30O8/c1-14-8-9-15(21)6-4-2-3-5-7-17(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,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
4-[[(3E,6S,16R)-13-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)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 164620579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).