[(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate

C11H18O4 — CID 139051212

IUPAC[(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)[C@H](C)OC(=O)C[C@@H]1C
InChIInChI=1S/C11H18O4/c1-6-5-10(13)14-8(3)7(2)11(6)15-9(4)12/h6-8,11H,5H2,1-4H3/t6-,7+,8-,11+/m0/s1
InChIKeyQCTGNSZMZOFHRL-MCHASIABSA-N
MW214.26 g/mol
LogP1.53
Rot. Bonds1

About [(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate

[(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate (PubChem CID 139051212) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate
PubChem CID139051212
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name[(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)[C@H](C)OC(=O)C[C@@H]1C
InChIInChI=1S/C11H18O4/c1-6-5-10(13)14-8(3)7(2)11(6)15-9(4)12/h6-8,11H,5H2,1-4H3/t6-,7+,8-,11+/m0/s1
InChIKeyQCTGNSZMZOFHRL-MCHASIABSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate (CID 139051212) is [(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate is CC(=O)O[C@H]1[C@H](C)[C@H](C)OC(=O)C[C@@H]1C.
What is the InChIKey of [(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate?
The InChIKey is QCTGNSZMZOFHRL-MCHASIABSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-5-10(13)14-8(3)7(2)11(6)15-9(4)12/h6-8,11H,5H2,1-4H3/t6-,7+,8-,11+/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate?
[(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate has a molecular weight of 214.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate is sourced from PubChem (CID 139051212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).