1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane

C16H32O2 — CID 90701956

IUPAC1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane
SMILESCC.CC[C@@H](C)C1O[C@](C)(C(C)=O)CC(C)[C@H]1C
InChIInChI=1S/C14H26O2.C2H6/c1-7-9(2)13-11(4)10(3)8-14(6,16-13)12(5)15;1-2/h9-11,13H,7-8H2,1-6H3;1-2H3/t9-,10?,11-,13?,14+;/m1./s1
InChIKeyNXTWZHDVJWNOSA-DSJVDQKXSA-N
MW256.43 g/mol
LogP4.47
Rot. Bonds3

About 1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane

1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane (PubChem CID 90701956) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane
PubChem CID90701956
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane
SMILESCC.CC[C@@H](C)C1O[C@](C)(C(C)=O)CC(C)[C@H]1C
InChIInChI=1S/C14H26O2.C2H6/c1-7-9(2)13-11(4)10(3)8-14(6,16-13)12(5)15;1-2/h9-11,13H,7-8H2,1-6H3;1-2H3/t9-,10?,11-,13?,14+;/m1./s1
InChIKeyNXTWZHDVJWNOSA-DSJVDQKXSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane?
The IUPAC name of 1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane (CID 90701956) is 1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane.
What is the SMILES notation for 1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane?
The canonical SMILES for 1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane is CC.CC[C@@H](C)C1O[C@](C)(C(C)=O)CC(C)[C@H]1C.
What is the InChIKey of 1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane?
The InChIKey is NXTWZHDVJWNOSA-DSJVDQKXSA-N. The full InChI is InChI=1S/C14H26O2.C2H6/c1-7-9(2)13-11(4)10(3)8-14(6,16-13)12(5)15;1-2/h9-11,13H,7-8H2,1-6H3;1-2H3/t9-,10?,11-,13?,14+;/m1./s1.
What are the key properties of 1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane?
1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane has a molecular weight of 256.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-6-[(2R)-butan-2-yl]-2,4,5-trimethyloxan-2-yl]ethanone;ethane is sourced from PubChem (CID 90701956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).