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

C21H22F3NO11 — CID 135324079

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2NC=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H22F3NO11/c1-9(27)32-15-16(33-10(2)28)18(34-11(3)29)20(36-17(15)19(30)31-4)35-14-6-5-12(21(22,23)24)7-13(14)25-8-26/h5-8,15-18,20H,1-4H3,(H,25,26)/t15-,16-,17-,18+,20+/m0/s1
InChIKeyIDCNLGKDOJURCW-KVIJGQROSA-N
MW521.40 g/mol
LogP1.35
Rot. Bonds8

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (PubChem CID 135324079) has the molecular formula C21H22F3NO11 and a molecular weight of 521.40 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
PubChem CID135324079
Molecular FormulaC21H22F3NO11
Molecular Weight521.40 g/mol
Exact Mass521.11
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2NC=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H22F3NO11/c1-9(27)32-15-16(33-10(2)28)18(34-11(3)29)20(36-17(15)19(30)31-4)35-14-6-5-12(21(22,23)24)7-13(14)25-8-26/h5-8,15-18,20H,1-4H3,(H,25,26)/t15-,16-,17-,18+,20+/m0/s1
InChIKeyIDCNLGKDOJURCW-KVIJGQROSA-N
XLogP1.35
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (CID 135324079) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2NC=O)[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-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is IDCNLGKDOJURCW-KVIJGQROSA-N. The full InChI is InChI=1S/C21H22F3NO11/c1-9(27)32-15-16(33-10(2)28)18(34-11(3)29)20(36-17(15)19(30)31-4)35-14-6-5-12(21(22,23)24)7-13(14)25-8-26/h5-8,15-18,20H,1-4H3,(H,25,26)/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-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 521.40 g/mol, XLogP of 1.35, 8 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-formamido-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135324079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).