[(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate

C12H20O5 — CID 10776677

IUPAC[(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C12H20O5/c1-7(16-9(3)13)6-10-4-5-11(14)8(2)12(15)17-10/h7-8,10-11,14H,4-6H2,1-3H3/t7-,8+,10-,11-/m0/s1
InChIKeyOKODGRFBUBUKHD-OEIWMXHLSA-N
MW244.29 g/mol
LogP1.03
Rot. Bonds3

About [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate

[(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate (PubChem CID 10776677) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate
PubChem CID10776677
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C12H20O5/c1-7(16-9(3)13)6-10-4-5-11(14)8(2)12(15)17-10/h7-8,10-11,14H,4-6H2,1-3H3/t7-,8+,10-,11-/m0/s1
InChIKeyOKODGRFBUBUKHD-OEIWMXHLSA-N
XLogP1.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate
CID 21137989
(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
CID 22953358
1-(5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 132561693
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
1-(3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)propan-2-yl acetate
CID 163807629
(3R,4S,14S)-4-hydroxy-3,14-dimethyl-oxacyclotetradecan-2-one
CID 10467617
[(2R)-4-[4-[(5R)-5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]butan-2-yl] acetate
CID 18646229
(3R,4S)-4-hydroxy-3-methyloxan-2-one
CID 10654248
(3S,4S,6S)-4,6-dihydroxy-3-methyloxan-2-one
CID 118048937
1-[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl acetate
CID 123783861
[(2R,5R)-5-acetyloxy-6-oxooxan-2-yl]methyl acetate
CID 102286991
3-methyl-4-(2-prop-1-en-2-yloxypropyl)oxolane-2,5-dione
CID 163666190

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate?
The IUPAC name of [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate (CID 10776677) is [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate is CC(=O)O[C@@H](C)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1.
What is the InChIKey of [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate?
The InChIKey is OKODGRFBUBUKHD-OEIWMXHLSA-N. The full InChI is InChI=1S/C12H20O5/c1-7(16-9(3)13)6-10-4-5-11(14)8(2)12(15)17-10/h7-8,10-11,14H,4-6H2,1-3H3/t7-,8+,10-,11-/m0/s1.
What are the key properties of [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate?
[(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate has a molecular weight of 244.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,5S,6R)-5-hydroxy-6-methyl-7-oxooxepan-2-yl]propan-2-yl] acetate is sourced from PubChem (CID 10776677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).