(3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one

C15H28O4 — CID 59958286

IUPAC(3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one
SMILESCOC1[C@@H](C)C(CC(OC)C(C)(C)C)OC(=O)[C@@H]1C
InChIInChI=1S/C15H28O4/c1-9-11(8-12(17-6)15(3,4)5)19-14(16)10(2)13(9)18-7/h9-13H,8H2,1-7H3/t9-,10+,11?,12?,13?/m0/s1
InChIKeyJKIXJPJYXMIVFA-JTARRIQESA-N
MW272.38 g/mol
LogP2.65
Rot. Bonds4

About (3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one

(3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one (PubChem CID 59958286) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one
PubChem CID59958286
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one
SMILESCOC1[C@@H](C)C(CC(OC)C(C)(C)C)OC(=O)[C@@H]1C
InChIInChI=1S/C15H28O4/c1-9-11(8-12(17-6)15(3,4)5)19-14(16)10(2)13(9)18-7/h9-13H,8H2,1-7H3/t9-,10+,11?,12?,13?/m0/s1
InChIKeyJKIXJPJYXMIVFA-JTARRIQESA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one (CID 59958286) is (3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one is COC1[C@@H](C)C(CC(OC)C(C)(C)C)OC(=O)[C@@H]1C.
What is the InChIKey of (3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one?
The InChIKey is JKIXJPJYXMIVFA-JTARRIQESA-N. The full InChI is InChI=1S/C15H28O4/c1-9-11(8-12(17-6)15(3,4)5)19-14(16)10(2)13(9)18-7/h9-13H,8H2,1-7H3/t9-,10+,11?,12?,13?/m0/s1.
What are the key properties of (3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one?
(3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one has a molecular weight of 272.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-methoxy-6-(2-methoxy-3,3-dimethylbutyl)-3,5-dimethyloxan-2-one is sourced from PubChem (CID 59958286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).