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

C15H22O6 — CID 10424757

IUPAC[(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-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/C15H22O6/c1-4-5-6-9-18-15-8-7-13(20-12(3)17)14(21-15)10-19-11(2)16/h4,7-8,13-15H,1,5-6,9-10H2,2-3H3/t13-,14+,15-/m0/s1
InChIKeyDQXBYXWESPEYMK-ZNMIVQPWSA-N
MW298.34 g/mol
LogP1.75
Rot. Bonds8

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

[(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 10424757) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID10424757
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-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/C15H22O6/c1-4-5-6-9-18-15-8-7-13(20-12(3)17)14(21-15)10-19-11(2)16/h4,7-8,13-15H,1,5-6,9-10H2,2-3H3/t13-,14+,15-/m0/s1
InChIKeyDQXBYXWESPEYMK-ZNMIVQPWSA-N
XLogP1.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.75
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'}

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Related Compounds

[(2R,3S,6S)-3-acetyloxy-6-[12-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]dodecoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11966603
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6S)-3-acetyloxy-6-(2-methylprop-2-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10517156
[(2R,3S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15143759
[(2R,3S,6S)-3-acetyloxy-6-[(E)-hex-2-enoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101193810
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
[3-acetyloxy-6-(2-methylidene-5-trimethylsilylpent-3-enoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6709721
[(2R,3S)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 10424757) is [(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-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-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is DQXBYXWESPEYMK-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H22O6/c1-4-5-6-9-18-15-8-7-13(20-12(3)17)14(21-15)10-19-11(2)16/h4,7-8,13-15H,1,5-6,9-10H2,2-3H3/t13-,14+,15-/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 298.34 g/mol, XLogP of 1.75, 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-pent-4-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 10424757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).