[(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C17H24O6 — CID 10871040

IUPAC[(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C/C(C)=C/CCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C17H24O6/c1-5-12(2)7-6-10-20-17-9-8-15(22-14(4)19)16(23-17)11-21-13(3)18/h5,7-9,15-17H,1,6,10-11H2,2-4H3/b12-7+/t15-,16+,17-/m0/s1
InChIKeyUVYKSXISZSVCMS-YYKBNGSRSA-N
MW324.37 g/mol
LogP2.30
Rot. Bonds8

About [(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 10871040) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID10871040
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C/C(C)=C/CCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C17H24O6/c1-5-12(2)7-6-10-20-17-9-8-15(22-14(4)19)16(23-17)11-21-13(3)18/h5,7-9,15-17H,1,6,10-11H2,2-4H3/b12-7+/t15-,16+,17-/m0/s1
InChIKeyUVYKSXISZSVCMS-YYKBNGSRSA-N
XLogP2.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.30
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 10871040) is [(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=C/C(C)=C/CCO[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-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is UVYKSXISZSVCMS-YYKBNGSRSA-N. The full InChI is InChI=1S/C17H24O6/c1-5-12(2)7-6-10-20-17-9-8-15(22-14(4)19)16(23-17)11-21-13(3)18/h5,7-9,15-17H,1,6,10-11H2,2-4H3/b12-7+/t15-,16+,17-/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 324.37 g/mol, XLogP of 2.30, 8 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-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 10871040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).