methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate

C14H20O10 — CID 11057163

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O10/c1-6(15)21-9-10(22-7(2)16)12(23-8(3)17)14(20-5)24-11(9)13(18)19-4/h9-12,14H,1-5H3/t9-,10-,11-,12+,14+/m0/s1
InChIKeyWQZLHCDEZYULJJ-ZXPJVPCYSA-N
MW348.30 g/mol
LogP-0.67
Rot. Bonds5

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate (PubChem CID 11057163) has the molecular formula C14H20O10 and a molecular weight of 348.30 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate
PubChem CID11057163
Molecular FormulaC14H20O10
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O10/c1-6(15)21-9-10(22-7(2)16)12(23-8(3)17)14(20-5)24-11(9)13(18)19-4/h9-12,14H,1-5H3/t9-,10-,11-,12+,14+/m0/s1
InChIKeyWQZLHCDEZYULJJ-ZXPJVPCYSA-N
XLogP-0.67
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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octanoyl-beta-D-glucuronide
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate (CID 11057163) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate?
The InChIKey is WQZLHCDEZYULJJ-ZXPJVPCYSA-N. The full InChI is InChI=1S/C14H20O10/c1-6(15)21-9-10(22-7(2)16)12(23-8(3)17)14(20-5)24-11(9)13(18)19-4/h9-12,14H,1-5H3/t9-,10-,11-,12+,14+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate has a molecular weight of 348.30 g/mol, XLogP of -0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxane-2-carboxylate is sourced from PubChem (CID 11057163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).