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

C17H24O5 — CID 102245150

IUPAC[(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C17H24O5/c1-4-5-6-7-8-9-15-10-11-16(21-14(3)19)17(22-15)12-20-13(2)18/h10-11,15-17H,4-7,12H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyGFZJZHWGWRCWQD-IXDOHACOSA-N
MW308.37 g/mol
LogP2.39
Rot. Bonds6

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

[(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 102245150) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID102245150
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C17H24O5/c1-4-5-6-7-8-9-15-10-11-16(21-14(3)19)17(22-15)12-20-13(2)18/h10-11,15-17H,4-7,12H2,1-3H3/t15-,16+,17-/m1/s1
InChIKeyGFZJZHWGWRCWQD-IXDOHACOSA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.39
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-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 102245150) is [(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCCCC#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-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is GFZJZHWGWRCWQD-IXDOHACOSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-5-6-7-8-9-15-10-11-16(21-14(3)19)17(22-15)12-20-13(2)18/h10-11,15-17H,4-7,12H2,1-3H3/t15-,16+,17-/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 308.37 g/mol, XLogP of 2.39, 6 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-hept-1-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 102245150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).