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

C21H24F3NO10 — CID 135324141

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCNc1cc(C(F)(F)F)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/C21H24F3NO10/c1-9(26)31-15-16(32-10(2)27)18(33-11(3)28)20(35-17(15)19(29)30-5)34-14-7-6-12(21(22,23)24)8-13(14)25-4/h6-8,15-18,20,25H,1-5H3/t15-,16-,17-,18+,20+/m0/s1
InChIKeyDFHABDZSUGIAOQ-KVIJGQROSA-N
MW507.41 g/mol
LogP1.82
Rot. Bonds7

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (PubChem CID 135324141) has the molecular formula C21H24F3NO10 and a molecular weight of 507.41 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
PubChem CID135324141
Molecular FormulaC21H24F3NO10
Molecular Weight507.41 g/mol
Exact Mass507.14
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCNc1cc(C(F)(F)F)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/C21H24F3NO10/c1-9(26)31-15-16(32-10(2)27)18(33-11(3)28)20(35-17(15)19(29)30-5)34-14-7-6-12(21(22,23)24)8-13(14)25-4/h6-8,15-18,20,25H,1-5H3/t15-,16-,17-,18+,20+/m0/s1
InChIKeyDFHABDZSUGIAOQ-KVIJGQROSA-N
XLogP1.82
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 51.82
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-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (CID 135324141) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is CNc1cc(C(F)(F)F)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-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is DFHABDZSUGIAOQ-KVIJGQROSA-N. The full InChI is InChI=1S/C21H24F3NO10/c1-9(26)31-15-16(32-10(2)27)18(33-11(3)28)20(35-17(15)19(29)30-5)34-14-7-6-12(21(22,23)24)8-13(14)25-4/h6-8,15-18,20,25H,1-5H3/t15-,16-,17-,18+,20+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 507.41 g/mol, XLogP of 1.82, 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-[2-(methylamino)-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135324141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).