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

C14H20O5 — CID 14160165

IUPAC[(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=CC(C)[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H20O5/c1-5-9(2)12-6-7-13(18-11(4)16)14(19-12)8-17-10(3)15/h5-7,9,12-14H,1,8H2,2-4H3/t9?,12-,13-,14+/m0/s1
InChIKeyDJVXYKFVMLUDED-COJJYFGRSA-N
MW268.31 g/mol
LogP1.63
Rot. Bonds5

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

[(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 14160165) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID14160165
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=CC(C)[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H20O5/c1-5-9(2)12-6-7-13(18-11(4)16)14(19-12)8-17-10(3)15/h5-7,9,12-14H,1,8H2,2-4H3/t9?,12-,13-,14+/m0/s1
InChIKeyDJVXYKFVMLUDED-COJJYFGRSA-N
XLogP1.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.63
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-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 14160165) is [(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=CC(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-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is DJVXYKFVMLUDED-COJJYFGRSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-9(2)12-6-7-13(18-11(4)16)14(19-12)8-17-10(3)15/h5-7,9,12-14H,1,8H2,2-4H3/t9?,12-,13-,14+/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 268.31 g/mol, XLogP of 1.63, 5 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-but-3-en-2-yl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 14160165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).