[(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C13H16O5 — CID 134854533

IUPAC[(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC#CC1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H16O5/c1-4-5-11-6-7-12(17-10(3)15)13(18-11)8-16-9(2)14/h6-7,11-13H,8H2,1-3H3/t11?,12-,13-/m1/s1
InChIKeyWMYGJWJAZPYEMJ-VFRRUGBOSA-N
MW252.27 g/mol
LogP0.83
Rot. Bonds3

About [(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134854533) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134854533
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC#CC1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C13H16O5/c1-4-5-11-6-7-12(17-10(3)15)13(18-11)8-16-9(2)14/h6-7,11-13H,8H2,1-3H3/t11?,12-,13-/m1/s1
InChIKeyWMYGJWJAZPYEMJ-VFRRUGBOSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 131751099
CID 131751099
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
[(3S,4S,5E,11E)-4-acetyloxytrideca-1,5,11-trien-7,9-diyn-3-yl] acetate
CID 10493430
[(3R,8S,9Z)-8-acetyloxypentadeca-1,9,14-trien-4,6-diyn-3-yl] acetate
CID 53261491
[(3S,4E,6E,12E)-3-acetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 92974046
2-Acetyloxytrideca-3,11-dien-5,7,9-triynyl acetate
CID 162858104
[(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate
CID 162858105
[(3R,4E,6Z,12E)-3,14-diacetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 162873502
[(3R,4E,6E,12E)-3,14-diacetyloxytetradeca-4,6,12-trien-8,10-diynyl] acetate
CID 162873503

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134854533) is [(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC#CC1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is WMYGJWJAZPYEMJ-VFRRUGBOSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-5-11-6-7-12(17-10(3)15)13(18-11)8-16-9(2)14/h6-7,11-13H,8H2,1-3H3/t11?,12-,13-/m1/s1.
What are the key properties of [(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 252.27 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134854533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).