ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate

C14H18O9 — CID 56652453

IUPACethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)O1
InChIInChI=1S/C14H18O9/c1-5-19-13(18)11-6-10(20-7(2)15)12(21-8(3)16)14(23-11)22-9(4)17/h6,10,12,14H,5H2,1-4H3/t10-,12+,14+/m0/s1
InChIKeyVGSFESBCLNPPQK-ZKYQVNSYSA-N
MW330.29 g/mol
LogP0.22
Rot. Bonds5

About ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate

ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 56652453) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID56652453
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Nameethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)O1
InChIInChI=1S/C14H18O9/c1-5-19-13(18)11-6-10(20-7(2)15)12(21-8(3)16)14(23-11)22-9(4)17/h6,10,12,14H,5H2,1-4H3/t10-,12+,14+/m0/s1
InChIKeyVGSFESBCLNPPQK-ZKYQVNSYSA-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 ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 56652453) is ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate is CCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)O1.
What is the InChIKey of ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is VGSFESBCLNPPQK-ZKYQVNSYSA-N. The full InChI is InChI=1S/C14H18O9/c1-5-19-13(18)11-6-10(20-7(2)15)12(21-8(3)16)14(23-11)22-9(4)17/h6,10,12,14H,5H2,1-4H3/t10-,12+,14+/m0/s1.
What are the key properties of ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate?
ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate 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 ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 56652453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).