ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate

C16H26O9 — CID 10761118

IUPACethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(OC)(OC)C[C@H]([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C16H26O9/c1-6-22-15(19)13-8-16(20-4,21-5)7-12(25-13)14(24-11(3)18)9-23-10(2)17/h12-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1
InChIKeyOLWAMGNUYDXXEM-HZSPNIEDSA-N
MW362.38 g/mol
LogP0.58
Rot. Bonds8

About ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate

ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate (PubChem CID 10761118) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate
PubChem CID10761118
Molecular FormulaC16H26O9
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Nameethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(OC)(OC)C[C@H]([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C16H26O9/c1-6-22-15(19)13-8-16(20-4,21-5)7-12(25-13)14(24-11(3)18)9-23-10(2)17/h12-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1
InChIKeyOLWAMGNUYDXXEM-HZSPNIEDSA-N
XLogP0.58
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate?
The IUPAC name of ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate (CID 10761118) is ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate?
The canonical SMILES for ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate is CCOC(=O)[C@@H]1CC(OC)(OC)C[C@H]([C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate?
The InChIKey is OLWAMGNUYDXXEM-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H26O9/c1-6-22-15(19)13-8-16(20-4,21-5)7-12(25-13)14(24-11(3)18)9-23-10(2)17/h12-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1.
What are the key properties of ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate?
ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R)-6-[(1R)-1,2-diacetyloxyethyl]-4,4-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 10761118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).