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

C18H22O9 — CID 69321919

IUPACmethyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C18H22O9/c1-10(19)25-16-14(24-9-12-7-5-4-6-8-12)13(21)15(17(22)23-3)27-18(16)26-11(2)20/h4-8,13-16,18,21H,9H2,1-3H3/t13-,14-,15+,16+,18-/m0/s1
InChIKeyGHRNFYAKNJQJGZ-UJHHCITNSA-N
MW382.37 g/mol
LogP0.33
Rot. Bonds6

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

methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 69321919) has the molecular formula C18H22O9 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID69321919
Molecular FormulaC18H22O9
Molecular Weight382.37 g/mol
Exact Mass382.13
IUPAC Namemethyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C18H22O9/c1-10(19)25-16-14(24-9-12-7-5-4-6-8-12)13(21)15(17(22)23-3)27-18(16)26-11(2)20/h4-8,13-16,18,21H,9H2,1-3H3/t13-,14-,15+,16+,18-/m0/s1
InChIKeyGHRNFYAKNJQJGZ-UJHHCITNSA-N
XLogP0.33
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 50.33
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-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate (CID 69321919) is methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is GHRNFYAKNJQJGZ-UJHHCITNSA-N. The full InChI is InChI=1S/C18H22O9/c1-10(19)25-16-14(24-9-12-7-5-4-6-8-12)13(21)15(17(22)23-3)27-18(16)26-11(2)20/h4-8,13-16,18,21H,9H2,1-3H3/t13-,14-,15+,16+,18-/m0/s1.
What are the key properties of methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 0.33, 6 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-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 69321919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).