(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate

C16H22O5 — CID 16758832

IUPAC(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCCC#CC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C16H22O5/c1-4-5-6-7-8-14-9-10-15(20-13(3)18)16(21-14)11-19-12(2)17/h9-10,14-16H,4-6,11H2,1-3H3
InChIKeyQDENTLMYBDGBCI-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.00
Rot. Bonds5

About (3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate

(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 16758832) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID16758832
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCCC#CC1C=CC(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C16H22O5/c1-4-5-6-7-8-14-9-10-15(20-13(3)18)16(21-14)11-19-12(2)17/h9-10,14-16H,4-6,11H2,1-3H3
InChIKeyQDENTLMYBDGBCI-UHFFFAOYSA-N
XLogP2.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.00
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 (3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 16758832) is (3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CCCCC#CC1C=CC(OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of (3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is QDENTLMYBDGBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-5-6-7-8-14-9-10-15(20-13(3)18)16(21-14)11-19-12(2)17/h9-10,14-16H,4-6,11H2,1-3H3.
What are the key properties of (3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 294.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-6-hex-1-ynyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 16758832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).