[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate

C18H28O5 — CID 56683920

IUPAC[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate
SMILESCC(=O)O[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/C1=O
InChIInChI=1S/C18H28O5/c1-14-10-8-6-4-3-5-7-9-11-17(23-15(2)19)16(20)12-13-18(21)22-14/h12-14,17H,3-11H2,1-2H3/b13-12+/t14-,17+/m1/s1
InChIKeyYUIONDVVRIQXHN-DJFLKLCTSA-N
MW324.42 g/mol
LogP3.50
Rot. Bonds1

About [(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate

[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate (PubChem CID 56683920) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate.

Molecular Properties

Compound Name[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate
PubChem CID56683920
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate
SMILESCC(=O)O[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/C1=O
InChIInChI=1S/C18H28O5/c1-14-10-8-6-4-3-5-7-9-11-17(23-15(2)19)16(20)12-13-18(21)22-14/h12-14,17H,3-11H2,1-2H3/b13-12+/t14-,17+/m1/s1
InChIKeyYUIONDVVRIQXHN-DJFLKLCTSA-N
XLogP3.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate?
The IUPAC name of [(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate (CID 56683920) is [(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate.
What is the SMILES notation for [(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate?
The canonical SMILES for [(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate is CC(=O)O[C@H]1CCCCCCCCC[C@@H](C)OC(=O)/C=C/C1=O.
What is the InChIKey of [(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate?
The InChIKey is YUIONDVVRIQXHN-DJFLKLCTSA-N. The full InChI is InChI=1S/C18H28O5/c1-14-10-8-6-4-3-5-7-9-11-17(23-15(2)19)16(20)12-13-18(21)22-14/h12-14,17H,3-11H2,1-2H3/b13-12+/t14-,17+/m1/s1.
What are the key properties of [(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate?
[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate has a molecular weight of 324.42 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate is sourced from PubChem (CID 56683920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).