[(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate

C20H26O10 — CID 14757882

IUPAC[(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@@H](/C=C/[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C20H26O10/c1-11(26-12(2)21)16(27-13(3)22)9-10-18(28-14(4)23)20(29-15(5)24)17-7-6-8-19(25)30-17/h6,8-11,16-18,20H,7H2,1-5H3/b10-9+/t11-,16+,17+,18+,20+/m0/s1
InChIKeyMMNBRQJCWMECEK-XZTGAOHVSA-N
MW426.42 g/mol
LogP1.16
Rot. Bonds9

About [(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate

[(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate (PubChem CID 14757882) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
PubChem CID14757882
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name[(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate
SMILESCC(=O)O[C@@H]([C@@H](/C=C/[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C20H26O10/c1-11(26-12(2)21)16(27-13(3)22)9-10-18(28-14(4)23)20(29-15(5)24)17-7-6-8-19(25)30-17/h6,8-11,16-18,20H,7H2,1-5H3/b10-9+/t11-,16+,17+,18+,20+/m0/s1
InChIKeyMMNBRQJCWMECEK-XZTGAOHVSA-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

Massoia Lactone
CID 642793
(+-)-Massoia lactone
CID 39914
6-propyl-5,6-dihydro-2H-pyran-2-one
CID 13949543
Pectinolide C
CID 10038670
[(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
(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione
CID 134157703

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
The IUPAC name of [(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate (CID 14757882) is [(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate.
What is the SMILES notation for [(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
The canonical SMILES for [(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate is CC(=O)O[C@@H]([C@@H](/C=C/[C@@H](OC(C)=O)[C@H](C)OC(C)=O)OC(C)=O)[C@H]1CC=CC(=O)O1.
What is the InChIKey of [(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
The InChIKey is MMNBRQJCWMECEK-XZTGAOHVSA-N. The full InChI is InChI=1S/C20H26O10/c1-11(26-12(2)21)16(27-13(3)22)9-10-18(28-14(4)23)20(29-15(5)24)17-7-6-8-19(25)30-17/h6,8-11,16-18,20H,7H2,1-5H3/b10-9+/t11-,16+,17+,18+,20+/m0/s1.
What are the key properties of [(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate?
[(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-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 [(E,2S,3R,6R,7R)-3,6,7-triacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-4-en-2-yl] acetate is sourced from PubChem (CID 14757882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).