(2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one

C18H32O3 — CID 50917644

IUPAC(2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one
SMILESCCCCCCCCCCCCO[C@H]1C=CC(=O)[C@H](C)O1
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-15-20-18-14-13-17(19)16(2)21-18/h13-14,16,18H,3-12,15H2,1-2H3/t16-,18+/m0/s1
InChIKeyIZEZMIOWIOJMOQ-FUHWJXTLSA-N
MW296.45 g/mol
LogP4.79
Rot. Bonds12

About (2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one

(2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one (PubChem CID 50917644) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name(2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one
PubChem CID50917644
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one
SMILESCCCCCCCCCCCCO[C@H]1C=CC(=O)[C@H](C)O1
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-15-20-18-14-13-17(19)16(2)21-18/h13-14,16,18H,3-12,15H2,1-2H3/t16-,18+/m0/s1
InChIKeyIZEZMIOWIOJMOQ-FUHWJXTLSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-2-decoxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 53305129
[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305271
[(2S,6R)-2-decoxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305418
2-hydroxy-6-undecyl-2H-pyran-5-one
CID 14827354
2H-Pyran-3(6H)-one, 2-[[(1S)-1-methylheptyl]oxy]-, (2S)-
CID 11117753
6-cyclohexyloxy-6H-pyran-3-one
CID 10607924
6-Methoxy-6-methyl-2-pentylpyran-3-one
CID 10856795
2-dodecoxy-6-methyl-2H-pyran-5-one
CID 13195911
6-(Dodecyloxy)-2-propyl-2H-pyran-3(6H)-one
CID 13195912
2-dodecoxy-6-propan-2-yl-2H-pyran-5-one
CID 13195913
2-Cyclopropyl-6-(hexadecyloxy)-2H-pyran-3(6H)-one
CID 13195914
6-cyclohexyl-2-octoxy-2H-pyran-5-one
CID 13195915

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one?
The IUPAC name of (2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one (CID 50917644) is (2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one.
What is the SMILES notation for (2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one?
The canonical SMILES for (2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one is CCCCCCCCCCCCO[C@H]1C=CC(=O)[C@H](C)O1.
What is the InChIKey of (2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one?
The InChIKey is IZEZMIOWIOJMOQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-15-20-18-14-13-17(19)16(2)21-18/h13-14,16,18H,3-12,15H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one?
(2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one has a molecular weight of 296.45 g/mol, XLogP of 4.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-dodecoxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 50917644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).