methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate

C13H20O8 — CID 118546381

IUPACmethyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate
SMILESCCO[C@@H]1OC(C(=O)OC)[C@@H](OC)C(C=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-5-19-13-10(20-7(2)15)8(6-14)9(17-3)11(21-13)12(16)18-4/h6,8-11,13H,5H2,1-4H3/t8?,9-,10-,11?,13+/m0/s1
InChIKeyFXMWYHNPOXUCDT-XKPMGNOJSA-N
MW304.30 g/mol
LogP-0.32
Rot. Bonds6

About methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate

methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate (PubChem CID 118546381) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate
PubChem CID118546381
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Namemethyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate
SMILESCCO[C@@H]1OC(C(=O)OC)[C@@H](OC)C(C=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-5-19-13-10(20-7(2)15)8(6-14)9(17-3)11(21-13)12(16)18-4/h6,8-11,13H,5H2,1-4H3/t8?,9-,10-,11?,13+/m0/s1
InChIKeyFXMWYHNPOXUCDT-XKPMGNOJSA-N
XLogP-0.32
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate (CID 118546381) is methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate is CCO[C@@H]1OC(C(=O)OC)[C@@H](OC)C(C=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate?
The InChIKey is FXMWYHNPOXUCDT-XKPMGNOJSA-N. The full InChI is InChI=1S/C13H20O8/c1-5-19-13-10(20-7(2)15)8(6-14)9(17-3)11(21-13)12(16)18-4/h6,8-11,13H,5H2,1-4H3/t8?,9-,10-,11?,13+/m0/s1.
What are the key properties of methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate?
methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate has a molecular weight of 304.30 g/mol, XLogP of -0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S,6R)-5-acetyloxy-6-ethoxy-4-formyl-3-methoxyoxane-2-carboxylate is sourced from PubChem (CID 118546381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).