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

C19H22F3NO8 — CID 147361112

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C19H22F3NO8/c1-8-14(28-9(2)24)16(29-10(3)25)18(31-15(8)17(26)27-4)30-13-6-5-11(7-12(13)23)19(20,21)22/h5-8,14-16,18H,23H2,1-4H3/t8-,14-,15-,16+,18+/m0/s1
InChIKeyDHHATYANEQFMFU-YNIDGGHNSA-N
MW449.38 g/mol
LogP2.06
Rot. Bonds5

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

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate (PubChem CID 147361112) has the molecular formula C19H22F3NO8 and a molecular weight of 449.38 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate
PubChem CID147361112
Molecular FormulaC19H22F3NO8
Molecular Weight449.38 g/mol
Exact Mass449.13
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C19H22F3NO8/c1-8-14(28-9(2)24)16(29-10(3)25)18(31-15(8)17(26)27-4)30-13-6-5-11(7-12(13)23)19(20,21)22/h5-8,14-16,18H,23H2,1-4H3/t8-,14-,15-,16+,18+/m0/s1
InChIKeyDHHATYANEQFMFU-YNIDGGHNSA-N
XLogP2.06
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate (CID 147361112) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C(F)(F)F)cc2N)[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-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
The InChIKey is DHHATYANEQFMFU-YNIDGGHNSA-N. The full InChI is InChI=1S/C19H22F3NO8/c1-8-14(28-9(2)24)16(29-10(3)25)18(31-15(8)17(26)27-4)30-13-6-5-11(7-12(13)23)19(20,21)22/h5-8,14-16,18H,23H2,1-4H3/t8-,14-,15-,16+,18+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate has a molecular weight of 449.38 g/mol, XLogP of 2.06, 5 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-amino-4-(trifluoromethyl)phenoxy]-3-methyloxane-2-carboxylate is sourced from PubChem (CID 147361112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).