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

C12H18O9 — CID 71624021

IUPACmethyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C12H18O9/c1-5(13)19-10-8(17-3)7(15)9(11(16)18-4)21-12(10)20-6(2)14/h7-10,12,15H,1-4H3/t7-,8-,9+,10+,12-/m0/s1
InChIKeyGUKYIZVZDDXAHN-YOQJGNTNSA-N
MW306.27 g/mol
LogP-1.25
Rot. Bonds4

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

methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate (PubChem CID 71624021) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
PubChem CID71624021
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Namemethyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C12H18O9/c1-5(13)19-10-8(17-3)7(15)9(11(16)18-4)21-12(10)20-6(2)14/h7-10,12,15H,1-4H3/t7-,8-,9+,10+,12-/m0/s1
InChIKeyGUKYIZVZDDXAHN-YOQJGNTNSA-N
XLogP-1.25
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate (CID 71624021) is methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC)[C@@H]1O.
What is the InChIKey of methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate?
The InChIKey is GUKYIZVZDDXAHN-YOQJGNTNSA-N. The full InChI is InChI=1S/C12H18O9/c1-5(13)19-10-8(17-3)7(15)9(11(16)18-4)21-12(10)20-6(2)14/h7-10,12,15H,1-4H3/t7-,8-,9+,10+,12-/m0/s1.
What are the key properties of methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate has a molecular weight of 306.27 g/mol, XLogP of -1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate is sourced from PubChem (CID 71624021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).