ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate

C16H22O11 — CID 90475825

IUPACethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O11/c1-6-22-15(21)13-11(23-7(2)17)12(24-8(3)18)14(25-9(4)19)16(27-13)26-10(5)20/h11-14,16H,6H2,1-5H3/t11-,12-,13-,14+,16+/m0/s1
InChIKeyRWXHCKBOPBLXMA-GRYWWWGRSA-N
MW390.34 g/mol
LogP-0.37
Rot. Bonds6

About ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate

ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate (PubChem CID 90475825) has the molecular formula C16H22O11 and a molecular weight of 390.34 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate
PubChem CID90475825
Molecular FormulaC16H22O11
Molecular Weight390.34 g/mol
Exact Mass390.12
IUPAC Nameethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O11/c1-6-22-15(21)13-11(23-7(2)17)12(24-8(3)18)14(25-9(4)19)16(27-13)26-10(5)20/h11-14,16H,6H2,1-5H3/t11-,12-,13-,14+,16+/m0/s1
InChIKeyRWXHCKBOPBLXMA-GRYWWWGRSA-N
XLogP-0.37
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate (CID 90475825) is ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate?
The InChIKey is RWXHCKBOPBLXMA-GRYWWWGRSA-N. The full InChI is InChI=1S/C16H22O11/c1-6-22-15(21)13-11(23-7(2)17)12(24-8(3)18)14(25-9(4)19)16(27-13)26-10(5)20/h11-14,16H,6H2,1-5H3/t11-,12-,13-,14+,16+/m0/s1.
What are the key properties of ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate?
ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate has a molecular weight of 390.34 g/mol, XLogP of -0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate is sourced from PubChem (CID 90475825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).