[(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

C14H20O5 — CID 10400831

IUPAC[(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCCCC[C@H](O)/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O5/c1-3-4-5-11(16)6-7-13-12(18-10(2)15)8-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b7-6-/t11-,12-,13-/m0/s1
InChIKeyZBODODUGQIYKMF-MGTGEQGZSA-N
MW268.31 g/mol
LogP1.51
Rot. Bonds6

About [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

[(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 10400831) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID10400831
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCCCC[C@H](O)/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O5/c1-3-4-5-11(16)6-7-13-12(18-10(2)15)8-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b7-6-/t11-,12-,13-/m0/s1
InChIKeyZBODODUGQIYKMF-MGTGEQGZSA-N
XLogP1.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 10400831) is [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is CCCC[C@H](O)/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is ZBODODUGQIYKMF-MGTGEQGZSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-5-11(16)6-7-13-12(18-10(2)15)8-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b7-6-/t11-,12-,13-/m0/s1.
What are the key properties of [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 268.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(Z,3S)-3-hydroxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 10400831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).