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

C22H23ClF3NO11 — CID 135324008

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H23ClF3NO11/c1-9(28)34-15-16(35-10(2)29)18(36-11(3)30)20(38-17(15)19(31)33-5)37-14-7-6-12(22(24,25)26)8-13(14)27(4)21(23)32/h6-8,15-18,20H,1-5H3/t15-,16-,17-,18+,20+/m0/s1
InChIKeyPOYIBZOMAXKFBP-KVIJGQROSA-N
MW569.87 g/mol
LogP2.57
Rot. Bonds7

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (PubChem CID 135324008) has the molecular formula C22H23ClF3NO11 and a molecular weight of 569.87 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
PubChem CID135324008
Molecular FormulaC22H23ClF3NO11
Molecular Weight569.87 g/mol
Exact Mass569.09
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H23ClF3NO11/c1-9(28)34-15-16(35-10(2)29)18(36-11(3)30)20(38-17(15)19(31)33-5)37-14-7-6-12(22(24,25)26)8-13(14)27(4)21(23)32/h6-8,15-18,20H,1-5H3/t15-,16-,17-,18+,20+/m0/s1
InChIKeyPOYIBZOMAXKFBP-KVIJGQROSA-N
XLogP2.57
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.87
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate (CID 135324008) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N(C)C(=O)Cl)[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-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is POYIBZOMAXKFBP-KVIJGQROSA-N. The full InChI is InChI=1S/C22H23ClF3NO11/c1-9(28)34-15-16(35-10(2)29)18(36-11(3)30)20(38-17(15)19(31)33-5)37-14-7-6-12(22(24,25)26)8-13(14)27(4)21(23)32/h6-8,15-18,20H,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-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 569.87 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 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-[carbonochloridoyl(methyl)amino]-4-(trifluoromethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135324008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).