methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate

C21H27NO10 — CID 135324042

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
SMILESCNc1cc(C)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H27NO10/c1-10-7-8-15(14(9-10)22-5)31-21-19(30-13(4)25)17(29-12(3)24)16(28-11(2)23)18(32-21)20(26)27-6/h7-9,16-19,21-22H,1-6H3/t16-,17-,18-,19+,21+/m0/s1
InChIKeyUFJFRFMLBDZABR-VDRZXAFZSA-N
MW453.44 g/mol
LogP1.11
Rot. Bonds7

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate (PubChem CID 135324042) has the molecular formula C21H27NO10 and a molecular weight of 453.44 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
PubChem CID135324042
Molecular FormulaC21H27NO10
Molecular Weight453.44 g/mol
Exact Mass453.16
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
SMILESCNc1cc(C)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H27NO10/c1-10-7-8-15(14(9-10)22-5)31-21-19(30-13(4)25)17(29-12(3)24)16(28-11(2)23)18(32-21)20(26)27-6/h7-9,16-19,21-22H,1-6H3/t16-,17-,18-,19+,21+/m0/s1
InChIKeyUFJFRFMLBDZABR-VDRZXAFZSA-N
XLogP1.11
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate (CID 135324042) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate is CNc1cc(C)ccc1O[C@@H]1O[C@H](C(=O)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,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate?
The InChIKey is UFJFRFMLBDZABR-VDRZXAFZSA-N. The full InChI is InChI=1S/C21H27NO10/c1-10-7-8-15(14(9-10)22-5)31-21-19(30-13(4)25)17(29-12(3)24)16(28-11(2)23)18(32-21)20(26)27-6/h7-9,16-19,21-22H,1-6H3/t16-,17-,18-,19+,21+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate has a molecular weight of 453.44 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135324042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).