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

C18H27NO3 — CID 97365803

IUPAC(4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1
InChIInChI=1S/C18H27NO3/c1-2-21-17-9-8-16-18(17)22-13-11-19(16)10-12-20-14-15-6-4-3-5-7-15/h3-7,16-18H,2,8-14H2,1H3/t16-,17-,18+/m0/s1
InChIKeyBUDDBQORSFPDPV-OKZBNKHCSA-N
MW305.42 g/mol
LogP2.47
Rot. Bonds7

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

(4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365803) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365803
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1
InChIInChI=1S/C18H27NO3/c1-2-21-17-9-8-16-18(17)22-13-11-19(16)10-12-20-14-15-6-4-3-5-7-15/h3-7,16-18H,2,8-14H2,1H3/t16-,17-,18+/m0/s1
InChIKeyBUDDBQORSFPDPV-OKZBNKHCSA-N
XLogP2.47
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.47
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-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365803) is (4aS,7S,7aR)-7-ethoxy-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-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CCO[C@H]1CC[C@H]2[C@H]1OCCN2CCOCc1ccccc1.
What is the InChIKey of (4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is BUDDBQORSFPDPV-OKZBNKHCSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-21-17-9-8-16-18(17)22-13-11-19(16)10-12-20-14-15-6-4-3-5-7-15/h3-7,16-18H,2,8-14H2,1H3/t16-,17-,18+/m0/s1.
What are the key properties of (4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 305.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-7-ethoxy-4-(2-phenylmethoxyethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).