(7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one

C23H25NO4 — CID 11953327

IUPAC(7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
SMILESO=C1OC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)/C=C\CCN12
InChIInChI=1S/C23H25NO4/c25-23-24-14-8-7-13-21(26-15-18-9-3-1-4-10-18)22(20(24)17-28-23)27-16-19-11-5-2-6-12-19/h1-7,9-13,20-22H,8,14-17H2/b13-7-/t20-,21-,22-/m1/s1
InChIKeyHXQFBMIULAFUBG-MBRVGIFSSA-N
MW379.46 g/mol
LogP3.94
Rot. Bonds6

About (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one

(7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one (PubChem CID 11953327) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one.

Molecular Properties

Compound Name(7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
PubChem CID11953327
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
SMILESO=C1OC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)/C=C\CCN12
InChIInChI=1S/C23H25NO4/c25-23-24-14-8-7-13-21(26-15-18-9-3-1-4-10-18)22(20(24)17-28-23)27-16-19-11-5-2-6-12-19/h1-7,9-13,20-22H,8,14-17H2/b13-7-/t20-,21-,22-/m1/s1
InChIKeyHXQFBMIULAFUBG-MBRVGIFSSA-N
XLogP3.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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CID 22147363
Dibenzyl 1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-dicarboxylate
CID 2829026
(1R,2S)-2-(benzyloxy)-7-oxa-5-aza-bicyclo[3.2.1]octan-6-one
CID 24901100
cis-Benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 11252963
Dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
CID 1101146
benzyl 2-[(1E)-3-(morpholin-4-yl)prop-1-en-1-yl]pyrrolidine-1-carboxylate
CID 6373779
8-[3-(Benzyloxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787813
(S)-(+)-4-benzyl-3-benzyloxyacetyl-2-oxazolidinone
CID 11001904
2-Oxazolidinone, 3-[(phenylmethoxy)acetyl]-4-(phenylmethyl)-, (4S)-
CID 10947332
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
4-[(Benzyloxy)carbonyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 132327997
(4R,5S)-3-[(E,2R)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11079493

Frequently Asked Questions

What is the IUPAC name of (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The IUPAC name of (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one (CID 11953327) is (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one.
What is the SMILES notation for (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The canonical SMILES for (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one is O=C1OC[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)/C=C\CCN12.
What is the InChIKey of (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The InChIKey is HXQFBMIULAFUBG-MBRVGIFSSA-N. The full InChI is InChI=1S/C23H25NO4/c25-23-24-14-8-7-13-21(26-15-18-9-3-1-4-10-18)22(20(24)17-28-23)27-16-19-11-5-2-6-12-19/h1-7,9-13,20-22H,8,14-17H2/b13-7-/t20-,21-,22-/m1/s1.
What are the key properties of (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
(7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one has a molecular weight of 379.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one is sourced from PubChem (CID 11953327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).