methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate

C15H22O8 — CID 90265160

IUPACmethyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(CC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C15H22O8/c1-7(16)6-11-14(22-10(4)18)12(21-9(3)17)8(2)13(23-11)15(19)20-5/h8,11-14H,6H2,1-5H3/t8-,11?,12-,13-,14-/m0/s1
InChIKeyOBSQCFPJXSZPRA-ZEQOXMBFSA-N
MW330.33 g/mol
LogP0.41
Rot. Bonds5

About methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate

methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate (PubChem CID 90265160) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate
PubChem CID90265160
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Namemethyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(CC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C15H22O8/c1-7(16)6-11-14(22-10(4)18)12(21-9(3)17)8(2)13(23-11)15(19)20-5/h8,11-14H,6H2,1-5H3/t8-,11?,12-,13-,14-/m0/s1
InChIKeyOBSQCFPJXSZPRA-ZEQOXMBFSA-N
XLogP0.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate (CID 90265160) is methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate is COC(=O)[C@H]1OC(CC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate?
The InChIKey is OBSQCFPJXSZPRA-ZEQOXMBFSA-N. The full InChI is InChI=1S/C15H22O8/c1-7(16)6-11-14(22-10(4)18)12(21-9(3)17)8(2)13(23-11)15(19)20-5/h8,11-14H,6H2,1-5H3/t8-,11?,12-,13-,14-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate?
methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5S)-4,5-diacetyloxy-3-methyl-6-(2-oxopropyl)oxane-2-carboxylate is sourced from PubChem (CID 90265160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).