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

C10H16O4 — CID 139051215

IUPAC[(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)O[C@@H](C)[C@H]1C
InChIInChI=1S/C10H16O4/c1-6-7(2)13-10(12)5-4-9(6)14-8(3)11/h6-7,9H,4-5H2,1-3H3/t6-,7+,9-/m1/s1
InChIKeyLITCDJVPCXHIMZ-BKPPORCPSA-N
MW200.23 g/mol
LogP1.28
Rot. Bonds1

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

[(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate (PubChem CID 139051215) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is [(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate
PubChem CID139051215
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name[(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)O[C@@H](C)[C@H]1C
InChIInChI=1S/C10H16O4/c1-6-7(2)13-10(12)5-4-9(6)14-8(3)11/h6-7,9H,4-5H2,1-3H3/t6-,7+,9-/m1/s1
InChIKeyLITCDJVPCXHIMZ-BKPPORCPSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate (CID 139051215) is [(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate is CC(=O)O[C@@H]1CCC(=O)O[C@@H](C)[C@H]1C.
What is the InChIKey of [(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate?
The InChIKey is LITCDJVPCXHIMZ-BKPPORCPSA-N. The full InChI is InChI=1S/C10H16O4/c1-6-7(2)13-10(12)5-4-9(6)14-8(3)11/h6-7,9H,4-5H2,1-3H3/t6-,7+,9-/m1/s1.
What are the key properties of [(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate?
[(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate has a molecular weight of 200.23 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate is sourced from PubChem (CID 139051215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).