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

C19H26O5 — CID 6636388

IUPAC[(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CCC2CCCCC2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C19H26O5/c1-14(20)22-13-19-18(23-15(2)21)12-11-17(24-19)10-6-9-16-7-4-3-5-8-16/h11-12,16-19H,3-5,7-9,13H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyOHMMHNPRESOTFE-CEXWTWQISA-N
MW334.41 g/mol
LogP2.78
Rot. Bonds4

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

[(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 6636388) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID6636388
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CCC2CCCCC2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C19H26O5/c1-14(20)22-13-19-18(23-15(2)21)12-11-17(24-19)10-6-9-16-7-4-3-5-8-16/h11-12,16-19H,3-5,7-9,13H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyOHMMHNPRESOTFE-CEXWTWQISA-N
XLogP2.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 6636388) is [(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#CCC2CCCCC2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is OHMMHNPRESOTFE-CEXWTWQISA-N. The full InChI is InChI=1S/C19H26O5/c1-14(20)22-13-19-18(23-15(2)21)12-11-17(24-19)10-6-9-16-7-4-3-5-8-16/h11-12,16-19H,3-5,7-9,13H2,1-2H3/t17-,18+,19-/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 334.41 g/mol, XLogP of 2.78, 4 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-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 6636388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).