[(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate

C13H18O5 — CID 10106340

IUPAC[(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate
SMILESC=C=C[C@H](OC(C)=O)[C@H]1O[C@H](OCC)C=C[C@@H]1O
InChIInChI=1S/C13H18O5/c1-4-6-11(17-9(3)14)13-10(15)7-8-12(18-13)16-5-2/h6-8,10-13,15H,1,5H2,2-3H3/t10-,11-,12-,13-/m0/s1
InChIKeyFPLLRFJCFAVVPL-CYDGBPFRSA-N
MW254.28 g/mol
LogP0.94
Rot. Bonds5

About [(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate

[(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate (PubChem CID 10106340) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate
PubChem CID10106340
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate
SMILESC=C=C[C@H](OC(C)=O)[C@H]1O[C@H](OCC)C=C[C@@H]1O
InChIInChI=1S/C13H18O5/c1-4-6-11(17-9(3)14)13-10(15)7-8-12(18-13)16-5-2/h6-8,10-13,15H,1,5H2,2-3H3/t10-,11-,12-,13-/m0/s1
InChIKeyFPLLRFJCFAVVPL-CYDGBPFRSA-N
XLogP0.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-dideoxy-D-hex-2-enopyranoside
CID 97305
Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
(3-acetoxy-6-hex-5-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388309
6-Ethoxy-3,6-dihydro-3-hydroxy-2H-pyran-2-methanol
CID 271273
3-[5-[(E)-but-2-enyl]-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
CID 10489973
3-[5-[(E)-but-2-enyl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]-2-hydroxy-2H-furan-5-one
CID 10848397
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
(2R,3S,6S)-2-(hydroxymethyl)-6-isopentyloxy-3,6-dihydro-2H-pyran-3-ol
CID 54580323
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897405
((2R,3S)-3-Acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 101013575

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate?
The IUPAC name of [(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate (CID 10106340) is [(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate?
The canonical SMILES for [(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate is C=C=C[C@H](OC(C)=O)[C@H]1O[C@H](OCC)C=C[C@@H]1O.
What is the InChIKey of [(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate?
The InChIKey is FPLLRFJCFAVVPL-CYDGBPFRSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-6-11(17-9(3)14)13-10(15)7-8-12(18-13)16-5-2/h6-8,10-13,15H,1,5H2,2-3H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of [(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate?
[(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate has a molecular weight of 254.28 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,3S,6S)-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyran-2-yl]buta-2,3-dienyl] acetate is sourced from PubChem (CID 10106340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).