(4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C19H26F3NO5 — CID 127021787

IUPAC(4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO3.C2HF3O2/c1-19-16-8-7-15-17(16)21-12-10-18(15)9-11-20-13-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-13H2,1H3;(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyHVUPDPAPTGGJIX-NINZUIERSA-N
MW405.41 g/mol
LogP2.71
Rot. Bonds6

About (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127021787) has the molecular formula C19H26F3NO5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127021787
Molecular FormulaC19H26F3NO5
Molecular Weight405.41 g/mol
Exact Mass405.18
IUPAC Name(4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO3.C2HF3O2/c1-19-16-8-7-15-17(16)21-12-10-18(15)9-11-20-13-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-13H2,1H3;(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyHVUPDPAPTGGJIX-NINZUIERSA-N
XLogP2.71
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127021787) is (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is CO[C@@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is HVUPDPAPTGGJIX-NINZUIERSA-N. The full InChI is InChI=1S/C17H25NO3.C2HF3O2/c1-19-16-8-7-15-17(16)21-12-10-18(15)9-11-20-13-14-5-3-2-4-6-14;3-2(4,5)1(6)7/h2-6,15-17H,7-13H2,1H3;(H,6,7)/t15-,16+,17+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 405.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).