[(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate

C21H30O11 — CID 101267306

IUPAC[(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate
SMILESCO[C@@H]1CC(=O)O[C@@H](/C=C/[C@H](C[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H30O11/c1-11(28-12(2)22)18(30-14(4)24)9-16(29-13(3)23)7-8-17-21(31-15(5)25)19(27-6)10-20(26)32-17/h7-8,11,16-19,21H,9-10H2,1-6H3/b8-7+/t11-,16+,17-,18+,19+,21+/m0/s1
InChIKeyYNTIAHRXSYOOOL-OHFKBAQNSA-N
MW458.46 g/mol
LogP1.01
Rot. Bonds10

About [(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate

[(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate (PubChem CID 101267306) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is [(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate
PubChem CID101267306
Molecular FormulaC21H30O11
Molecular Weight458.46 g/mol
Exact Mass458.18
IUPAC Name[(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate
SMILESCO[C@@H]1CC(=O)O[C@@H](/C=C/[C@H](C[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H30O11/c1-11(28-12(2)22)18(30-14(4)24)9-16(29-13(3)23)7-8-17-21(31-15(5)25)19(27-6)10-20(26)32-17/h7-8,11,16-19,21H,9-10H2,1-6H3/b8-7+/t11-,16+,17-,18+,19+,21+/m0/s1
InChIKeyYNTIAHRXSYOOOL-OHFKBAQNSA-N
XLogP1.01
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate (CID 101267306) is [(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate is CO[C@@H]1CC(=O)O[C@@H](/C=C/[C@H](C[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate?
The InChIKey is YNTIAHRXSYOOOL-OHFKBAQNSA-N. The full InChI is InChI=1S/C21H30O11/c1-11(28-12(2)22)18(30-14(4)24)9-16(29-13(3)23)7-8-17-21(31-15(5)25)19(27-6)10-20(26)32-17/h7-8,11,16-19,21H,9-10H2,1-6H3/b8-7+/t11-,16+,17-,18+,19+,21+/m0/s1.
What are the key properties of [(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate?
[(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate has a molecular weight of 458.46 g/mol, XLogP of 1.01, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-methoxy-6-oxo-2-[(E,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]oxan-3-yl] acetate is sourced from PubChem (CID 101267306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).