[(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate

C22H36O5 — CID 162937802

IUPAC[(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate
SMILESCCc1c(OC)oc(CCCCCCCCC[C@H](C)OC(C)=O)c(C)c1=O
InChIInChI=1S/C22H36O5/c1-6-19-21(24)17(3)20(27-22(19)25-5)15-13-11-9-7-8-10-12-14-16(2)26-18(4)23/h16H,6-15H2,1-5H3/t16-/m0/s1
InChIKeyQCTRNBWSZZRRNY-INIZCTEOSA-N
MW380.53 g/mol
LogP5.13
Rot. Bonds13

About [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate

[(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate (PubChem CID 162937802) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate
PubChem CID162937802
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate
SMILESCCc1c(OC)oc(CCCCCCCCC[C@H](C)OC(C)=O)c(C)c1=O
InChIInChI=1S/C22H36O5/c1-6-19-21(24)17(3)20(27-22(19)25-5)15-13-11-9-7-8-10-12-14-16(2)26-18(4)23/h16H,6-15H2,1-5H3/t16-/m0/s1
InChIKeyQCTRNBWSZZRRNY-INIZCTEOSA-N
XLogP5.13
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate?
The IUPAC name of [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate (CID 162937802) is [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate.
What is the SMILES notation for [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate?
The canonical SMILES for [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate is CCc1c(OC)oc(CCCCCCCCC[C@H](C)OC(C)=O)c(C)c1=O.
What is the InChIKey of [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate?
The InChIKey is QCTRNBWSZZRRNY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H36O5/c1-6-19-21(24)17(3)20(27-22(19)25-5)15-13-11-9-7-8-10-12-14-16(2)26-18(4)23/h16H,6-15H2,1-5H3/t16-/m0/s1.
What are the key properties of [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate?
[(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate has a molecular weight of 380.53 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-11-(5-ethyl-6-methoxy-3-methyl-4-oxopyran-2-yl)undecan-2-yl] acetate is sourced from PubChem (CID 162937802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).