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

C23H38O5 — CID 162933652

IUPAC[(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate
SMILESCCc1c(CCCCCCCCC[C@H](C)OC(C)=O)oc(OC)c(CC)c1=O
InChIInChI=1S/C23H38O5/c1-6-19-21(28-23(26-5)20(7-2)22(19)25)16-14-12-10-8-9-11-13-15-17(3)27-18(4)24/h17H,6-16H2,1-5H3/t17-/m0/s1
InChIKeyQRJSKZLUFINEEQ-KRWDZBQOSA-N
MW394.55 g/mol
LogP5.39
Rot. Bonds14

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

[(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate (PubChem CID 162933652) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is [(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate
PubChem CID162933652
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name[(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate
SMILESCCc1c(CCCCCCCCC[C@H](C)OC(C)=O)oc(OC)c(CC)c1=O
InChIInChI=1S/C23H38O5/c1-6-19-21(28-23(26-5)20(7-2)22(19)25)16-14-12-10-8-9-11-13-15-17(3)27-18(4)24/h17H,6-16H2,1-5H3/t17-/m0/s1
InChIKeyQRJSKZLUFINEEQ-KRWDZBQOSA-N
XLogP5.39
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 55.39
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-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate?
The IUPAC name of [(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate (CID 162933652) is [(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate.
What is the SMILES notation for [(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate?
The canonical SMILES for [(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate is CCc1c(CCCCCCCCC[C@H](C)OC(C)=O)oc(OC)c(CC)c1=O.
What is the InChIKey of [(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate?
The InChIKey is QRJSKZLUFINEEQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H38O5/c1-6-19-21(28-23(26-5)20(7-2)22(19)25)16-14-12-10-8-9-11-13-15-17(3)27-18(4)24/h17H,6-16H2,1-5H3/t17-/m0/s1.
What are the key properties of [(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate?
[(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate has a molecular weight of 394.55 g/mol, XLogP of 5.39, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate is sourced from PubChem (CID 162933652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).