methyl (2S,6R)-2,6-diacetyloxyheptanoate

C12H20O6 — CID 102406465

IUPACmethyl (2S,6R)-2,6-diacetyloxyheptanoate
SMILESCOC(=O)[C@H](CCC[C@@H](C)OC(C)=O)OC(C)=O
InChIInChI=1S/C12H20O6/c1-8(17-9(2)13)6-5-7-11(12(15)16-4)18-10(3)14/h8,11H,5-7H2,1-4H3/t8-,11+/m1/s1
InChIKeyIQZNPJLKMOLDFS-KCJUWKMLSA-N
MW260.29 g/mol
LogP1.21
Rot. Bonds7

About methyl (2S,6R)-2,6-diacetyloxyheptanoate

methyl (2S,6R)-2,6-diacetyloxyheptanoate (PubChem CID 102406465) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (2S,6R)-2,6-diacetyloxyheptanoate.

Molecular Properties

Compound Namemethyl (2S,6R)-2,6-diacetyloxyheptanoate
PubChem CID102406465
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl (2S,6R)-2,6-diacetyloxyheptanoate
SMILESCOC(=O)[C@H](CCC[C@@H](C)OC(C)=O)OC(C)=O
InChIInChI=1S/C12H20O6/c1-8(17-9(2)13)6-5-7-11(12(15)16-4)18-10(3)14/h8,11H,5-7H2,1-4H3/t8-,11+/m1/s1
InChIKeyIQZNPJLKMOLDFS-KCJUWKMLSA-N
XLogP1.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689
6-hydroxyhexan-2-yl acetate
CID 15812148
hexan-2-yl acetate;methane
CID 159910641
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
(5R)-5-acetyloxyhexanoic acid
CID 87649956
pentacosan-2-yl acetate
CID 173416941
methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate
CID 544394
propan-2-yl (2S)-2-acetyloxy-5-methylhexanoate
CID 153499614
5-trihydroxysilylpentan-2-yl acetate
CID 90797840
ethyl 5-acetyloxyhexanoate
CID 529299

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-2,6-diacetyloxyheptanoate?
The IUPAC name of methyl (2S,6R)-2,6-diacetyloxyheptanoate (CID 102406465) is methyl (2S,6R)-2,6-diacetyloxyheptanoate.
What is the SMILES notation for methyl (2S,6R)-2,6-diacetyloxyheptanoate?
The canonical SMILES for methyl (2S,6R)-2,6-diacetyloxyheptanoate is COC(=O)[C@H](CCC[C@@H](C)OC(C)=O)OC(C)=O.
What is the InChIKey of methyl (2S,6R)-2,6-diacetyloxyheptanoate?
The InChIKey is IQZNPJLKMOLDFS-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H20O6/c1-8(17-9(2)13)6-5-7-11(12(15)16-4)18-10(3)14/h8,11H,5-7H2,1-4H3/t8-,11+/m1/s1.
What are the key properties of methyl (2S,6R)-2,6-diacetyloxyheptanoate?
methyl (2S,6R)-2,6-diacetyloxyheptanoate has a molecular weight of 260.29 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-2,6-diacetyloxyheptanoate is sourced from PubChem (CID 102406465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).