[(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C13H16O5 — CID 11230496

IUPAC[(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C=C[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/h5-7,11-13H,1,8H2,2-3H3/t11-,12+,13-/m1/s1
InChIKeyAPNNABCZRNAQAR-FRRDWIJNSA-N
MW252.27 g/mol
LogP1.15
Rot. Bonds4

About [(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11230496) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID11230496
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C=C[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/h5-7,11-13H,1,8H2,2-3H3/t11-,12+,13-/m1/s1
InChIKeyAPNNABCZRNAQAR-FRRDWIJNSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11230496) is [(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=C=C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is APNNABCZRNAQAR-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/h5-7,11-13H,1,8H2,2-3H3/t11-,12+,13-/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 252.27 g/mol, XLogP of 1.15, 4 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-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11230496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).