[(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C14H15ClO5 — CID 11033879

IUPAC[(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#C/C=C\Cl)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C14H15ClO5/c1-10(16)18-9-14-13(19-11(2)17)7-6-12(20-14)5-3-4-8-15/h4,6-8,12-14H,9H2,1-2H3/b8-4-/t12-,13+,14-/m1/s1
InChIKeyOXDZIDOILVFMCR-OWJDCLKYSA-N
MW298.72 g/mol
LogP1.56
Rot. Bonds3

About [(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11033879) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID11033879
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#C/C=C\Cl)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C14H15ClO5/c1-10(16)18-9-14-13(19-11(2)17)7-6-12(20-14)5-3-4-8-15/h4,6-8,12-14H,9H2,1-2H3/b8-4-/t12-,13+,14-/m1/s1
InChIKeyOXDZIDOILVFMCR-OWJDCLKYSA-N
XLogP1.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 51.56
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-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 16758832
[(2R,3R)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134854533
1,5-Anhydro-2,3-dideoxy-D-erythro-hex-2-enitol 4,6-Diacetate
CID 11481302
[3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758836
[(2R,3R,6S)-3-acetyloxy-6-(3,3-dimethylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 49858765
(3-Acetoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14062907
[(2R,3S,6S)-3-acetyloxy-6-ethynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10999044
[(2R,3S,6S)-3-acetyloxy-6-[2-[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102382137
[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134864349
[(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate
CID 134930975
[(2R,3S)-3-acetyloxy-6-prop-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134971112
[(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 134971113

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11033879) is [(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#C/C=C\Cl)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is OXDZIDOILVFMCR-OWJDCLKYSA-N. The full InChI is InChI=1S/C14H15ClO5/c1-10(16)18-9-14-13(19-11(2)17)7-6-12(20-14)5-3-4-8-15/h4,6-8,12-14H,9H2,1-2H3/b8-4-/t12-,13+,14-/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 298.72 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-[(Z)-4-chlorobut-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11033879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).