[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate

C18H30O5 — CID 53305418

IUPAC[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate
SMILESCCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C18H30O5/c1-3-4-5-6-7-8-9-10-13-21-18-12-11-16(20)17(23-18)14-22-15(2)19/h11-12,17-18H,3-10,13-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyKAOPDOKDRXTOFV-MSOLQXFVSA-N
MW326.43 g/mol
LogP3.56
Rot. Bonds12

About [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate

[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate (PubChem CID 53305418) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate
PubChem CID53305418
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate
SMILESCCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C18H30O5/c1-3-4-5-6-7-8-9-10-13-21-18-12-11-16(20)17(23-18)14-22-15(2)19/h11-12,17-18H,3-10,13-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyKAOPDOKDRXTOFV-MSOLQXFVSA-N
XLogP3.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.56
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,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate (CID 53305418) is [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate is CCCCCCCCCCO[C@@H]1C=CC(=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate?
The InChIKey is KAOPDOKDRXTOFV-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H30O5/c1-3-4-5-6-7-8-9-10-13-21-18-12-11-16(20)17(23-18)14-22-15(2)19/h11-12,17-18H,3-10,13-14H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate?
[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate has a molecular weight of 326.43 g/mol, XLogP of 3.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 53305418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).