[(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone

C29H28F3N2O6P — CID 129150638

IUPAC[(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](Pc3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C29H28F3N2O6P/c1-38-20-15-33-16-21-23(20)27(37)24(35)22(26(36)34-11-13-39-14-12-34)25(41-19-5-3-2-4-6-19)28(27,40-21)17-7-9-18(10-8-17)29(30,31)32/h2-10,15-16,22,24-25,35,37,41H,11-14H2,1H3/t22-,24+,25+,27-,28-/m0/s1
InChIKeyPUFUDMIQFIBDHE-OQSWBUQJSA-N
MW588.52 g/mol
LogP2.81
Rot. Bonds5

About [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone

[(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone (PubChem CID 129150638) has the molecular formula C29H28F3N2O6P and a molecular weight of 588.52 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone
PubChem CID129150638
Molecular FormulaC29H28F3N2O6P
Molecular Weight588.52 g/mol
Exact Mass588.16
IUPAC Name[(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](Pc3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2
InChIInChI=1S/C29H28F3N2O6P/c1-38-20-15-33-16-21-23(20)27(37)24(35)22(26(36)34-11-13-39-14-12-34)25(41-19-5-3-2-4-6-19)28(27,40-21)17-7-9-18(10-8-17)29(30,31)32/h2-10,15-16,22,24-25,35,37,41H,11-14H2,1H3/t22-,24+,25+,27-,28-/m0/s1
InChIKeyPUFUDMIQFIBDHE-OQSWBUQJSA-N
XLogP2.81
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone (CID 129150638) is [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](C(=O)N3CCOCC3)[C@@H](Pc3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.
What is the InChIKey of [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone?
The InChIKey is PUFUDMIQFIBDHE-OQSWBUQJSA-N. The full InChI is InChI=1S/C29H28F3N2O6P/c1-38-20-15-33-16-21-23(20)27(37)24(35)22(26(36)34-11-13-39-14-12-34)25(41-19-5-3-2-4-6-19)28(27,40-21)17-7-9-18(10-8-17)29(30,31)32/h2-10,15-16,22,24-25,35,37,41H,11-14H2,1H3/t22-,24+,25+,27-,28-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone?
[(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone has a molecular weight of 588.52 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenylphosphanyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 129150638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).