[(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate

C20H26O10 — CID 11430236

IUPAC[(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)C[C@@H](OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C20H26O10/c1-11(26-12(2)21)19(29-15(5)24)10-16(27-13(3)22)6-7-18-17(28-14(4)23)8-9-20(25)30-18/h6-9,11,16-19H,10H2,1-5H3/b7-6-/t11-,16+,17-,18-,19+/m0/s1
InChIKeyBCAJCHXPKGTADB-UDGYTSHISA-N
MW426.42 g/mol
LogP1.16
Rot. Bonds9

About [(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate

[(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate (PubChem CID 11430236) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
PubChem CID11430236
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name[(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)C[C@@H](OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C20H26O10/c1-11(26-12(2)21)19(29-15(5)24)10-16(27-13(3)22)6-7-18-17(28-14(4)23)8-9-20(25)30-18/h6-9,11,16-19H,10H2,1-5H3/b7-6-/t11-,16+,17-,18-,19+/m0/s1
InChIKeyBCAJCHXPKGTADB-UDGYTSHISA-N
XLogP1.16
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Boronolide
CID 10474298
Hyptolide
CID 11485463
Asperlin
CID 9859172
Pectinolide A
CID 10041041
[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
CID 10387847
Pectinolide B
CID 10400831
[2-(3-Methyloxiran-2-yl)-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 35319
Anamarine
CID 5477554
10-Epi-Olguine
CID 6442294
Antibiotic U 13933
CID 72201058
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate (CID 11430236) is [(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate is CC(=O)O[C@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O)C[C@@H](OC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate?
The InChIKey is BCAJCHXPKGTADB-UDGYTSHISA-N. The full InChI is InChI=1S/C20H26O10/c1-11(26-12(2)21)19(29-15(5)24)10-16(27-13(3)22)6-7-18-17(28-14(4)23)8-9-20(25)30-18/h6-9,11,16-19H,10H2,1-5H3/b7-6-/t11-,16+,17-,18-,19+/m0/s1.
What are the key properties of [(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate?
[(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate has a molecular weight of 426.42 g/mol, XLogP of 1.16, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 11430236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).