(3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one

C15H28O3 — CID 59958293

IUPAC(3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one
SMILESCOC1[C@@H](C)C(C[C@H](C)C(C)(C)C)OC(=O)[C@@H]1C
InChIInChI=1S/C15H28O3/c1-9(15(4,5)6)8-12-10(2)13(17-7)11(3)14(16)18-12/h9-13H,8H2,1-7H3/t9-,10-,11+,12?,13?/m0/s1
InChIKeyXWLVWUQRDGEXEV-JGGZEWDASA-N
MW256.39 g/mol
LogP3.27
Rot. Bonds3

About (3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one

(3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one (PubChem CID 59958293) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one.

Molecular Properties

Compound Name(3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one
PubChem CID59958293
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one
SMILESCOC1[C@@H](C)C(C[C@H](C)C(C)(C)C)OC(=O)[C@@H]1C
InChIInChI=1S/C15H28O3/c1-9(15(4,5)6)8-12-10(2)13(17-7)11(3)14(16)18-12/h9-13H,8H2,1-7H3/t9-,10-,11+,12?,13?/m0/s1
InChIKeyXWLVWUQRDGEXEV-JGGZEWDASA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one?
The IUPAC name of (3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one (CID 59958293) is (3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one.
What is the SMILES notation for (3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one?
The canonical SMILES for (3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one is COC1[C@@H](C)C(C[C@H](C)C(C)(C)C)OC(=O)[C@@H]1C.
What is the InChIKey of (3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one?
The InChIKey is XWLVWUQRDGEXEV-JGGZEWDASA-N. The full InChI is InChI=1S/C15H28O3/c1-9(15(4,5)6)8-12-10(2)13(17-7)11(3)14(16)18-12/h9-13H,8H2,1-7H3/t9-,10-,11+,12?,13?/m0/s1.
What are the key properties of (3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one?
(3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one has a molecular weight of 256.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one is sourced from PubChem (CID 59958293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).