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

C17H25NO3 — CID 97365752

IUPAC(4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-19-16-8-7-15-17(16)21-12-10-18(15)9-11-20-13-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3/t15-,16-,17+/m0/s1
InChIKeyBIRCTPOYJKSWCM-YESZJQIVSA-N
MW291.39 g/mol
LogP2.08
Rot. Bonds6

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

(4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365752) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365752
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-19-16-8-7-15-17(16)21-12-10-18(15)9-11-20-13-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3/t15-,16-,17+/m0/s1
InChIKeyBIRCTPOYJKSWCM-YESZJQIVSA-N
XLogP2.08
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365752) is (4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CO[C@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1.
What is the InChIKey of (4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is BIRCTPOYJKSWCM-YESZJQIVSA-N. The full InChI is InChI=1S/C17H25NO3/c1-19-16-8-7-15-17(16)21-12-10-18(15)9-11-20-13-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3/t15-,16-,17+/m0/s1.
What are the key properties of (4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 291.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-7-methoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).