ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate

C18H28O6 — CID 56851496

IUPACethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H](/C=C/CCC[C@H](C)OC(C)=O)C=C[C@@H]1O
InChIInChI=1S/C18H28O6/c1-4-22-18(21)12-17-16(20)11-10-15(24-17)9-7-5-6-8-13(2)23-14(3)19/h7,9-11,13,15-17,20H,4-6,8,12H2,1-3H3/b9-7+/t13-,15-,16-,17-/m0/s1
InChIKeyOEJQUYWBZDFVNO-CNDNLEPQSA-N
MW340.42 g/mol
LogP2.30
Rot. Bonds9

About ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate

ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate (PubChem CID 56851496) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate
PubChem CID56851496
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Nameethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1O[C@@H](/C=C/CCC[C@H](C)OC(C)=O)C=C[C@@H]1O
InChIInChI=1S/C18H28O6/c1-4-22-18(21)12-17-16(20)11-10-15(24-17)9-7-5-6-8-13(2)23-14(3)19/h7,9-11,13,15-17,20H,4-6,8,12H2,1-3H3/b9-7+/t13-,15-,16-,17-/m0/s1
InChIKeyOEJQUYWBZDFVNO-CNDNLEPQSA-N
XLogP2.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-acetyloxyhexanoate
CID 529299
[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate
CID 134858909
2-[(2S,3S,6S)-6-[(E,6S)-6-hydroxyhept-1-enyl]-3-(methoxymethoxy)-3,6-dihydro-2H-pyran-2-yl]acetic acid
CID 56849448
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
[(2R)-tridec-10-en-2-yl] acetate
CID 173369884
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999
[(E,2R)-8-[(1S,3R)-3-chlorocyclopentyl]oct-7-en-2-yl] acetate
CID 143814921
hexan-2-yl acetate;methane
CID 159910641
pentacosan-2-yl acetate
CID 173416941
[(E,2S)-7-[(2R,5S,6S)-5-(methoxymethoxy)-6-(2-methoxy-2-oxoethyl)oxan-2-yl]hept-6-en-2-yl] benzoate
CID 102043810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate (CID 56851496) is ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate is CCOC(=O)C[C@@H]1O[C@@H](/C=C/CCC[C@H](C)OC(C)=O)C=C[C@@H]1O.
What is the InChIKey of ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate?
The InChIKey is OEJQUYWBZDFVNO-CNDNLEPQSA-N. The full InChI is InChI=1S/C18H28O6/c1-4-22-18(21)12-17-16(20)11-10-15(24-17)9-7-5-6-8-13(2)23-14(3)19/h7,9-11,13,15-17,20H,4-6,8,12H2,1-3H3/b9-7+/t13-,15-,16-,17-/m0/s1.
What are the key properties of ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate?
ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate has a molecular weight of 340.42 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,6S)-6-[(E,6S)-6-acetyloxyhept-1-enyl]-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]acetate is sourced from PubChem (CID 56851496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).