(1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

C16H17NO3 — CID 124711383

IUPAC(1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESO=C1[C@@H]2[C@H]3C[C@H]4[C@H](O[C@H]([C@H]42)N1Cc1ccccc1)[C@H]3O
InChIInChI=1S/C16H17NO3/c18-13-9-6-10-12-11(9)15(19)17(16(12)20-14(10)13)7-8-4-2-1-3-5-8/h1-5,9-14,16,18H,6-7H2/t9-,10-,11-,12-,13+,14+,16-/m1/s1
InChIKeyJNIYESDZDSVWHU-SQDLRVPESA-N
MW271.32 g/mol
LogP1.00
Rot. Bonds2

About (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one

(1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 124711383) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name(1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID124711383
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESO=C1[C@@H]2[C@H]3C[C@H]4[C@H](O[C@H]([C@H]42)N1Cc1ccccc1)[C@H]3O
InChIInChI=1S/C16H17NO3/c18-13-9-6-10-12-11(9)15(19)17(16(12)20-14(10)13)7-8-4-2-1-3-5-8/h1-5,9-14,16,18H,6-7H2/t9-,10-,11-,12-,13+,14+,16-/m1/s1
InChIKeyJNIYESDZDSVWHU-SQDLRVPESA-N
XLogP1.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one with MolForge

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Related Compounds

5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859585
9-hydroxy-5-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859586
N-benzyl-4-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)butanamide
CID 50877556
2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)-N,N-dimethyl-3-phenylpropanamide
CID 50877674
9-hydroxy-5-(4-methylphenyl)-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859589
N,N-diethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)acetamide
CID 50877620
(1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one
CID 23255422
N-ethyl-4-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)butanamide
CID 50877554
(1S,2S,6R,7S,8S,9R)-4-benzyl-8-bromo-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98068854
(1S,2S,3R,6S,8S,9R,10S)-5-benzyl-6-ethyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124756173
N-ethyl-2-(9-hydroxy-4-oxo-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-5-yl)propanamide
CID 50877680
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 124711383) is (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is O=C1[C@@H]2[C@H]3C[C@H]4[C@H](O[C@H]([C@H]42)N1Cc1ccccc1)[C@H]3O.
What is the InChIKey of (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is JNIYESDZDSVWHU-SQDLRVPESA-N. The full InChI is InChI=1S/C16H17NO3/c18-13-9-6-10-12-11(9)15(19)17(16(12)20-14(10)13)7-8-4-2-1-3-5-8/h1-5,9-14,16,18H,6-7H2/t9-,10-,11-,12-,13+,14+,16-/m1/s1.
What are the key properties of (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
(1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 271.32 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 124711383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).