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

C18H28O10 — CID 97359083

IUPACmethyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(C)O[C@@](C)(O)[C@@](C)(OC(C)=O)[C@@](C)(OC(C)=O)[C@]1(C)OC(C)=O
InChIInChI=1S/C18H28O10/c1-10(19)25-15(5)14(4,13(22)24-9)28-18(8,23)17(7,27-12(3)21)16(15,6)26-11(2)20/h23H,1-9H3/t14-,15-,16+,17+,18-/m1/s1
InChIKeyZCEFALAGLHTVCP-DFBDCSAJSA-N
MW404.41 g/mol
LogP0.62
Rot. Bonds4

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

methyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate (PubChem CID 97359083) has the molecular formula C18H28O10 and a molecular weight of 404.41 g/mol. Its IUPAC name is methyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate
PubChem CID97359083
Molecular FormulaC18H28O10
Molecular Weight404.41 g/mol
Exact Mass404.17
IUPAC Namemethyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate
SMILESCOC(=O)[C@@]1(C)O[C@@](C)(O)[C@@](C)(OC(C)=O)[C@@](C)(OC(C)=O)[C@]1(C)OC(C)=O
InChIInChI=1S/C18H28O10/c1-10(19)25-15(5)14(4,13(22)24-9)28-18(8,23)17(7,27-12(3)21)16(15,6)26-11(2)20/h23H,1-9H3/t14-,15-,16+,17+,18-/m1/s1
InChIKeyZCEFALAGLHTVCP-DFBDCSAJSA-N
XLogP0.62
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate (CID 97359083) is methyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate is COC(=O)[C@@]1(C)O[C@@](C)(O)[C@@](C)(OC(C)=O)[C@@](C)(OC(C)=O)[C@]1(C)OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate?
The InChIKey is ZCEFALAGLHTVCP-DFBDCSAJSA-N. The full InChI is InChI=1S/C18H28O10/c1-10(19)25-15(5)14(4,13(22)24-9)28-18(8,23)17(7,27-12(3)21)16(15,6)26-11(2)20/h23H,1-9H3/t14-,15-,16+,17+,18-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate?
methyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-hydroxy-2,3,4,5,6-pentamethyloxane-2-carboxylate is sourced from PubChem (CID 97359083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).