1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one

C17H28O3 — CID 121426836

IUPAC1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one
SMILESC=C1[C@H](C)C[C@H](CC)O[C@@H]1C[C@@H]1OCC[C@H]1CC(C)=O
InChIInChI=1S/C17H28O3/c1-5-15-8-11(2)13(4)16(20-15)10-17-14(6-7-19-17)9-12(3)18/h11,14-17H,4-10H2,1-3H3/t11-,14+,15+,16-,17+/m1/s1
InChIKeyUHRMIEDVACXKNO-UTVHMOSLSA-N
MW280.41 g/mol
LogP3.52
Rot. Bonds5

About 1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one

1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one (PubChem CID 121426836) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one
PubChem CID121426836
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one
SMILESC=C1[C@H](C)C[C@H](CC)O[C@@H]1C[C@@H]1OCC[C@H]1CC(C)=O
InChIInChI=1S/C17H28O3/c1-5-15-8-11(2)13(4)16(20-15)10-17-14(6-7-19-17)9-12(3)18/h11,14-17H,4-10H2,1-3H3/t11-,14+,15+,16-,17+/m1/s1
InChIKeyUHRMIEDVACXKNO-UTVHMOSLSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one?
The IUPAC name of 1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one (CID 121426836) is 1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one?
The canonical SMILES for 1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one is C=C1[C@H](C)C[C@H](CC)O[C@@H]1C[C@@H]1OCC[C@H]1CC(C)=O.
What is the InChIKey of 1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one?
The InChIKey is UHRMIEDVACXKNO-UTVHMOSLSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-15-8-11(2)13(4)16(20-15)10-17-14(6-7-19-17)9-12(3)18/h11,14-17H,4-10H2,1-3H3/t11-,14+,15+,16-,17+/m1/s1.
What are the key properties of 1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one?
1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one has a molecular weight of 280.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-[[(2R,4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one is sourced from PubChem (CID 121426836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).