[(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate

C13H20O5 — CID 134931446

IUPAC[(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate
SMILESCC[C@]1(C)C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H20O5/c1-5-13(4)7-6-11(17-10(3)15)12(18-13)8-16-9(2)14/h6-7,11-12H,5,8H2,1-4H3/t11-,12+,13+/m0/s1
InChIKeyLHNXMEXIYZSORR-YNEHKIRRSA-N
MW256.30 g/mol
LogP1.60
Rot. Bonds4

About [(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate (PubChem CID 134931446) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate
PubChem CID134931446
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate
SMILESCC[C@]1(C)C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H20O5/c1-5-13(4)7-6-11(17-10(3)15)12(18-13)8-16-9(2)14/h6-7,11-12H,5,8H2,1-4H3/t11-,12+,13+/m0/s1
InChIKeyLHNXMEXIYZSORR-YNEHKIRRSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16758832
[2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 16758931
[(2R,3S,6R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11807214
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
cis-1,2-Diacetoxy-3,5-cyclohexadiene
CID 5325690
[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897405
((2R,3S)-3-Acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 101013575
[(2R,3S,6R)-2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 9548537
[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
CID 10957980
[(2R,3R,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 21597506

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate (CID 134931446) is [(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate is CC[C@]1(C)C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate?
The InChIKey is LHNXMEXIYZSORR-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H20O5/c1-5-13(4)7-6-11(17-10(3)15)12(18-13)8-16-9(2)14/h6-7,11-12H,5,8H2,1-4H3/t11-,12+,13+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate has a molecular weight of 256.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-ethyl-6-methyl-2,3-dihydropyran-2-yl]methyl acetate is sourced from PubChem (CID 134931446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).