[(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate

C17H26O7 — CID 155520779

IUPAC[(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate
SMILESCCCC[C@@H](/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C17H26O7/c1-5-6-7-13(22-11(2)18)8-9-14-17(23-12(3)19)15(21-4)10-16(20)24-14/h8-9,13-15,17H,5-7,10H2,1-4H3/b9-8-/t13-,14-,15+,17+/m0/s1
InChIKeyZRVHCSWBLLHRIR-UQJHPLPRSA-N
MW342.39 g/mol
LogP1.93
Rot. Bonds8

About [(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate

[(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate (PubChem CID 155520779) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate
PubChem CID155520779
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate
SMILESCCCC[C@@H](/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C17H26O7/c1-5-6-7-13(22-11(2)18)8-9-14-17(23-12(3)19)15(21-4)10-16(20)24-14/h8-9,13-15,17H,5-7,10H2,1-4H3/b9-8-/t13-,14-,15+,17+/m0/s1
InChIKeyZRVHCSWBLLHRIR-UQJHPLPRSA-N
XLogP1.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate (CID 155520779) is [(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate is CCCC[C@@H](/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1OC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate?
The InChIKey is ZRVHCSWBLLHRIR-UQJHPLPRSA-N. The full InChI is InChI=1S/C17H26O7/c1-5-6-7-13(22-11(2)18)8-9-14-17(23-12(3)19)15(21-4)10-16(20)24-14/h8-9,13-15,17H,5-7,10H2,1-4H3/b9-8-/t13-,14-,15+,17+/m0/s1.
What are the key properties of [(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate?
[(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate has a molecular weight of 342.39 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2-[(Z,3S)-3-acetyloxyhept-1-enyl]-4-methoxy-6-oxooxan-3-yl] acetate is sourced from PubChem (CID 155520779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).