[(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate

C16H22O5 — CID 134904811

IUPAC[(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CC2=CCCCC2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O5/c1-11(17)19-15-9-8-14(21-16(15)20-12(2)18)10-13-6-4-3-5-7-13/h6,8-9,14-16H,3-5,7,10H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyYWHHDIGETJCNCU-JYJNAYRXSA-N
MW294.35 g/mol
LogP2.65
Rot. Bonds4

About [(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 134904811) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID134904811
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CC2=CCCCC2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O5/c1-11(17)19-15-9-8-14(21-16(15)20-12(2)18)10-13-6-4-3-5-7-13/h6,8-9,14-16H,3-5,7,10H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyYWHHDIGETJCNCU-JYJNAYRXSA-N
XLogP2.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl (2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134831419
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
methyl 4-[2-(cyclohexen-1-yl)acetyl]morpholine-2-carboxylate
CID 78947765
[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101196752
[(2R,3S,6S)-3-acetyloxy-6-cyclohexyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11823099
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
(1S,2R,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98230837
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3R,4R)-3,4-diacetyloxy-(513C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 118855924
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate (CID 134904811) is [(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1O[C@H](CC2=CCCCC2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is YWHHDIGETJCNCU-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H22O5/c1-11(17)19-15-9-8-14(21-16(15)20-12(2)18)10-13-6-4-3-5-7-13/h6,8-9,14-16H,3-5,7,10H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of [(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 294.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-2-acetyloxy-6-(cyclohexen-1-ylmethyl)-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 134904811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).