[(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate

C12H20O5 — CID 100952291

IUPAC[(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OCCCC[C@@]1(C)OC(C)=O
InChIInChI=1S/C12H20O5/c1-9(13)16-8-11-12(3,17-10(2)14)6-4-5-7-15-11/h11H,4-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyACZFXUAWVCXXHU-NWDGAFQWSA-N
MW244.29 g/mol
LogP1.44
Rot. Bonds3

About [(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate

[(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate (PubChem CID 100952291) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate
PubChem CID100952291
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OCCCC[C@@]1(C)OC(C)=O
InChIInChI=1S/C12H20O5/c1-9(13)16-8-11-12(3,17-10(2)14)6-4-5-7-15-11/h11H,4-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyACZFXUAWVCXXHU-NWDGAFQWSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxaspiro[4.5]decan-1-ylmethyl acetate
CID 102349423
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
(4-acetyloxyoxan-4-yl)methyl acetate
CID 909733
[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate
CID 57205835
[(2S,6R)-6-(2-hydroxypropan-2-yl)-3,3-dimethyloxan-2-yl]methyl acetate
CID 134830529
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
azetidin-3-ylmethyl acetate
CID 66592470
[(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 118909043
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate (CID 100952291) is [(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OCCCC[C@@]1(C)OC(C)=O.
What is the InChIKey of [(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate?
The InChIKey is ACZFXUAWVCXXHU-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(13)16-8-11-12(3,17-10(2)14)6-4-5-7-15-11/h11H,4-8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of [(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate?
[(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate has a molecular weight of 244.29 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate is sourced from PubChem (CID 100952291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).