[(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C14H21NO4 — CID 91426547

IUPAC[(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC=CCCC(=O)N[C@@H]1C=C[C@H](COC(C)=O)OC1
InChIInChI=1S/C14H21NO4/c1-3-4-5-6-14(17)15-12-7-8-13(19-9-12)10-18-11(2)16/h3-4,7-8,12-13H,5-6,9-10H2,1-2H3,(H,15,17)/t12-,13-/m1/s1
InChIKeyGMQLWBCXIGNYIR-CHWSQXEVSA-N
MW267.32 g/mol
LogP1.35
Rot. Bonds6

About [(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91426547) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is [(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91426547
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name[(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC=CCCC(=O)N[C@@H]1C=C[C@H](COC(C)=O)OC1
InChIInChI=1S/C14H21NO4/c1-3-4-5-6-14(17)15-12-7-8-13(19-9-12)10-18-11(2)16/h3-4,7-8,12-13H,5-6,9-10H2,1-2H3,(H,15,17)/t12-,13-/m1/s1
InChIKeyGMQLWBCXIGNYIR-CHWSQXEVSA-N
XLogP1.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
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 [(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91426547) is [(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC=CCCC(=O)N[C@@H]1C=C[C@H](COC(C)=O)OC1.
What is the InChIKey of [(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is GMQLWBCXIGNYIR-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-4-5-6-14(17)15-12-7-8-13(19-9-12)10-18-11(2)16/h3-4,7-8,12-13H,5-6,9-10H2,1-2H3,(H,15,17)/t12-,13-/m1/s1.
What are the key properties of [(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 267.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91426547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).