methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate

C26H22F3NO6 — CID 129150580

IUPACmethyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H22F3NO6/c1-34-17-12-30-13-18-21(17)24(33)22(31)19(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29/h3-13,19-20,22,31,33H,1-2H3/t19-,20-,22-,24+,25+/m1/s1
InChIKeyYDSZHUBXMCWPHF-ZACHVALMSA-N
MW501.46 g/mol
LogP3.53
Rot. Bonds4

About methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate

methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (PubChem CID 129150580) has the molecular formula C26H22F3NO6 and a molecular weight of 501.46 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
PubChem CID129150580
Molecular FormulaC26H22F3NO6
Molecular Weight501.46 g/mol
Exact Mass501.14
IUPAC Namemethyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H22F3NO6/c1-34-17-12-30-13-18-21(17)24(33)22(31)19(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29/h3-13,19-20,22,31,33H,1-2H3/t19-,20-,22-,24+,25+/m1/s1
InChIKeyYDSZHUBXMCWPHF-ZACHVALMSA-N
XLogP3.53
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate (CID 129150580) is methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
The InChIKey is YDSZHUBXMCWPHF-ZACHVALMSA-N. The full InChI is InChI=1S/C26H22F3NO6/c1-34-17-12-30-13-18-21(17)24(33)22(31)19(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29/h3-13,19-20,22,31,33H,1-2H3/t19-,20-,22-,24+,25+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate?
methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate has a molecular weight of 501.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate is sourced from PubChem (CID 129150580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).