[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate

C20H28O10 — CID 10387847

IUPAC[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H28O10/c1-6-7-8-15(26-11(2)21)18(28-13(4)23)20(29-14(5)24)19-16(27-12(3)22)9-10-17(25)30-19/h9-10,15-16,18-20H,6-8H2,1-5H3/t15-,16-,18+,19+,20-/m0/s1
InChIKeyMORVXKHVGBWREP-UFHDJZAFSA-N
MW428.43 g/mol
LogP1.38
Rot. Bonds10

About [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate

[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate (PubChem CID 10387847) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
PubChem CID10387847
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C20H28O10/c1-6-7-8-15(26-11(2)21)18(28-13(4)23)20(29-14(5)24)19-16(27-12(3)22)9-10-17(25)30-19/h9-10,15-16,18-20H,6-8H2,1-5H3/t15-,16-,18+,19+,20-/m0/s1
InChIKeyMORVXKHVGBWREP-UFHDJZAFSA-N
XLogP1.38
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate (CID 10387847) is [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate is CCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate?
The InChIKey is MORVXKHVGBWREP-UFHDJZAFSA-N. The full InChI is InChI=1S/C20H28O10/c1-6-7-8-15(26-11(2)21)18(28-13(4)23)20(29-14(5)24)19-16(27-12(3)22)9-10-17(25)30-19/h9-10,15-16,18-20H,6-8H2,1-5H3/t15-,16-,18+,19+,20-/m0/s1.
What are the key properties of [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate?
[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate has a molecular weight of 428.43 g/mol, XLogP of 1.38, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 10387847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).