[(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate

C11H14O3 — CID 134971113

IUPAC[(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC#CC1C=C[C@@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C11H14O3/c1-4-5-10-6-7-11(8(2)13-10)14-9(3)12/h6-8,10-11H,1-3H3/t8-,10?,11+/m0/s1
InChIKeyFQQYZFVPMWMHCL-UMYMBVSISA-N
MW194.23 g/mol
LogP1.28
Rot. Bonds1

About [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 134971113) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID134971113
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name[(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC#CC1C=C[C@@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C11H14O3/c1-4-5-10-6-7-11(8(2)13-10)14-9(3)12/h6-8,10-11H,1-3H3/t8-,10?,11+/m0/s1
InChIKeyFQQYZFVPMWMHCL-UMYMBVSISA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 134971113) is [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC#CC1C=C[C@@H](OC(C)=O)[C@H](C)O1.
What is the InChIKey of [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is FQQYZFVPMWMHCL-UMYMBVSISA-N. The full InChI is InChI=1S/C11H14O3/c1-4-5-10-6-7-11(8(2)13-10)14-9(3)12/h6-8,10-11H,1-3H3/t8-,10?,11+/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 194.23 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-6-prop-1-ynyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 134971113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).