[(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C15H20O6 — CID 132839490

IUPAC[(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CCCCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C15H20O6/c1-4-5-6-9-18-15-8-7-13(20-12(3)17)14(21-15)10-19-11(2)16/h1,7-8,13-15H,5-6,9-10H2,2-3H3/t13-,14+,15-/m0/s1
InChIKeyWZHCLPOHMBTYKD-ZNMIVQPWSA-N
MW296.32 g/mol
LogP1.19
Rot. Bonds7

About [(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 132839490) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID132839490
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#CCCCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C15H20O6/c1-4-5-6-9-18-15-8-7-13(20-12(3)17)14(21-15)10-19-11(2)16/h1,7-8,13-15H,5-6,9-10H2,2-3H3/t13-,14+,15-/m0/s1
InChIKeyWZHCLPOHMBTYKD-ZNMIVQPWSA-N
XLogP1.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 132839490) is [(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C#CCCCO[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-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is WZHCLPOHMBTYKD-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-5-6-9-18-15-8-7-13(20-12(3)17)14(21-15)10-19-11(2)16/h1,7-8,13-15H,5-6,9-10H2,2-3H3/t13-,14+,15-/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 296.32 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-pent-4-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 132839490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).