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

C13H16O5 — CID 101196752

IUPAC[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CC[C@@H]1C=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/h1,6-7,11-13H,5,8H2,2-3H3/t11-,12+,13-/m1/s1
InChIKeyFGRRXERUXMZOSI-FRRDWIJNSA-N
MW252.27 g/mol
LogP0.83
Rot. Bonds4

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

[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 101196752) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID101196752
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CC[C@@H]1C=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/h1,6-7,11-13H,5,8H2,2-3H3/t11-,12+,13-/m1/s1
InChIKeyFGRRXERUXMZOSI-FRRDWIJNSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
[(2R,3S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15143759
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6R)-3-acetyloxy-6-cyano-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10955640
[(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758241
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134864349
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 101196752) is [(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C#CC[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is FGRRXERUXMZOSI-FRRDWIJNSA-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/h1,6-7,11-13H,5,8H2,2-3H3/t11-,12+,13-/m1/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 252.27 g/mol, XLogP of 0.83, 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-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 101196752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).