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

C20H22F3NO9 — CID 158409397

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-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]1C
InChIInChI=1S/C20H22F3NO9/c1-9-15(30-10(2)26)17(31-11(3)27)19(33-16(9)18(28)29-4)32-14-6-5-12(20(21,22)23)7-13(14)24-8-25/h5-9,15-17,19H,1-4H3,(H,24,25)/t9-,15-,16-,17+,19+/m0/s1
InChIKeyGZCMNXXYSOPGPE-HNYQSSBKSA-N
MW477.39 g/mol
LogP2.05
Rot. Bonds7

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

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate (PubChem CID 158409397) has the molecular formula C20H22F3NO9 and a molecular weight of 477.39 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate
PubChem CID158409397
Molecular FormulaC20H22F3NO9
Molecular Weight477.39 g/mol
Exact Mass477.12
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-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]1C
InChIInChI=1S/C20H22F3NO9/c1-9-15(30-10(2)26)17(31-11(3)27)19(33-16(9)18(28)29-4)32-14-6-5-12(20(21,22)23)7-13(14)24-8-25/h5-9,15-17,19H,1-4H3,(H,24,25)/t9-,15-,16-,17+,19+/m0/s1
InChIKeyGZCMNXXYSOPGPE-HNYQSSBKSA-N
XLogP2.05
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate (CID 158409397) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-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]1C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
The InChIKey is GZCMNXXYSOPGPE-HNYQSSBKSA-N. The full InChI is InChI=1S/C20H22F3NO9/c1-9-15(30-10(2)26)17(31-11(3)27)19(33-16(9)18(28)29-4)32-14-6-5-12(20(21,22)23)7-13(14)24-8-25/h5-9,15-17,19H,1-4H3,(H,24,25)/t9-,15-,16-,17+,19+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate has a molecular weight of 477.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-formamido-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate is sourced from PubChem (CID 158409397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).