[(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C14H18O9 — CID 2734738

IUPAC[(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h6,11,13-14H,5H2,1-4H3/t11-,13-,14-/m1/s1
InChIKeyCSRHQVSHQIAMPP-MRVWCRGKSA-N
MW330.29 g/mol
LogP0.22
Rot. Bonds5

About [(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 2734738) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID2734738
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name[(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h6,11,13-14H,5H2,1-4H3/t11-,13-,14-/m1/s1
InChIKeyCSRHQVSHQIAMPP-MRVWCRGKSA-N
XLogP0.22
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 2734738) is [(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC=C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is CSRHQVSHQIAMPP-MRVWCRGKSA-N. The full InChI is InChI=1S/C14H18O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h6,11,13-14H,5H2,1-4H3/t11-,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 330.29 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 2734738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).