[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C13H18O4 — CID 134995492

IUPAC[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=CC[C@@H]1C=C[C@@H](C(C)=O)[C@H](COC(C)=O)O1
InChIInChI=1S/C13H18O4/c1-4-5-11-6-7-12(9(2)14)13(17-11)8-16-10(3)15/h4,6-7,11-13H,1,5,8H2,2-3H3/t11-,12+,13+/m1/s1
InChIKeyFPFIVABBGGKMPE-AGIUHOORSA-N
MW238.28 g/mol
LogP1.65
Rot. Bonds5

About [(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134995492) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134995492
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=CC[C@@H]1C=C[C@@H](C(C)=O)[C@H](COC(C)=O)O1
InChIInChI=1S/C13H18O4/c1-4-5-11-6-7-12(9(2)14)13(17-11)8-16-10(3)15/h4,6-7,11-13H,1,5,8H2,2-3H3/t11-,12+,13+/m1/s1
InChIKeyFPFIVABBGGKMPE-AGIUHOORSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134995492) is [(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=CC[C@@H]1C=C[C@@H](C(C)=O)[C@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is FPFIVABBGGKMPE-AGIUHOORSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-11-6-7-12(9(2)14)13(17-11)8-16-10(3)15/h4,6-7,11-13H,1,5,8H2,2-3H3/t11-,12+,13+/m1/s1.
What are the key properties of [(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 238.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134995492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).