[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate

C13H24O5 — CID 134967116

IUPAC[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate
SMILESCOC1(OC)C[C@@H](OC(C)=O)C[C@@H](CC(C)C)O1
InChIInChI=1S/C13H24O5/c1-9(2)6-11-7-12(17-10(3)14)8-13(15-4,16-5)18-11/h9,11-12H,6-8H2,1-5H3/t11-,12+/m1/s1
InChIKeyAXNWAPKMOUNJPB-NEPJUHHUSA-N
MW260.33 g/mol
LogP2.09
Rot. Bonds5

About [(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate

[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate (PubChem CID 134967116) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is [(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate
PubChem CID134967116
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate
SMILESCOC1(OC)C[C@@H](OC(C)=O)C[C@@H](CC(C)C)O1
InChIInChI=1S/C13H24O5/c1-9(2)6-11-7-12(17-10(3)14)8-13(15-4,16-5)18-11/h9,11-12H,6-8H2,1-5H3/t11-,12+/m1/s1
InChIKeyAXNWAPKMOUNJPB-NEPJUHHUSA-N
XLogP2.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate
CID 90441551
[(2R,3S,4S,5R)-2-acetyloxy-6-ethyl-3-fluoro-5-methyloxan-4-yl] acetate
CID 90441566
2-[(4S,6R)-6-(2-acetyloxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl acetate
CID 10016967
methyl (2S)-2-methyl-4-[(4R,6S)-6-(2-methylpropyl)-2-oxo-1,3-dioxan-4-yl]butanoate
CID 134892643
Ethyl 2-(2-methoxy-6-propan-2-yloxan-2-yl)acetate
CID 134998976
[2,2-Dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate
CID 135037768
2-[(4R,6S)-6-[[(4R,6S)-6-[(2S)-1-(2,2-dimethylpropanoyloxy)propan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl 2,2-dimethylpropanoate
CID 100972562
[3-(5-Methylhexoxycarbonyloxy)cyclohexyl] 7-methyloctyl carbonate
CID 23066116
[3-(5-Methylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066338
[3-(9-Methyldecoxycarbonyloxy)cyclohexyl] 5-methylhexyl carbonate
CID 23066524
[3-(5-Methylhexoxycarbonyloxy)cyclohexyl] 8-methylnonyl carbonate
CID 23066654

Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate?
The IUPAC name of [(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate (CID 134967116) is [(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate.
What is the SMILES notation for [(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate?
The canonical SMILES for [(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate is COC1(OC)C[C@@H](OC(C)=O)C[C@@H](CC(C)C)O1.
What is the InChIKey of [(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate?
The InChIKey is AXNWAPKMOUNJPB-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H24O5/c1-9(2)6-11-7-12(17-10(3)14)8-13(15-4,16-5)18-11/h9,11-12H,6-8H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of [(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate?
[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate has a molecular weight of 260.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate is sourced from PubChem (CID 134967116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).