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

C24H38O5 — CID 172879324

IUPAC[(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCCCCCCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(28-21(3)26)24(29-22)19-27-20(2)25/h17-18,22-24H,4-14,19H2,1-3H3/t22-,23+,24-/m1/s1
InChIKeyWLGLLMZQKVTLNZ-TZRRMPRUSA-N
MW406.56 g/mol
LogP5.12
Rot. Bonds13

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

[(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 172879324) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID172879324
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCCCCCCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(28-21(3)26)24(29-22)19-27-20(2)25/h17-18,22-24H,4-14,19H2,1-3H3/t22-,23+,24-/m1/s1
InChIKeyWLGLLMZQKVTLNZ-TZRRMPRUSA-N
XLogP5.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 172879324) is [(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCCCCCCCCCCC#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-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is WLGLLMZQKVTLNZ-TZRRMPRUSA-N. The full InChI is InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(28-21(3)26)24(29-22)19-27-20(2)25/h17-18,22-24H,4-14,19H2,1-3H3/t22-,23+,24-/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 406.56 g/mol, XLogP of 5.12, 13 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-tetradec-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 172879324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).