(1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one

C15H19NO5 — CID 134833598

IUPAC(1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESCO[C@H]1O[C@H](CO)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C15H19NO5/c1-19-15-11-9-20-16(7-10-5-3-2-4-6-10)13(14(11)18)12(8-17)21-15/h2-6,11-13,15,17H,7-9H2,1H3/t11-,12+,13-,15-/m0/s1
InChIKeyRNJKZBQXQVONOP-XFMPKHEZSA-N
MW293.32 g/mol
LogP0.35
Rot. Bonds4

About (1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one

(1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (PubChem CID 134833598) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
PubChem CID134833598
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESCO[C@H]1O[C@H](CO)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C15H19NO5/c1-19-15-11-9-20-16(7-10-5-3-2-4-6-10)13(14(11)18)12(8-17)21-15/h2-6,11-13,15,17H,7-9H2,1H3/t11-,12+,13-,15-/m0/s1
InChIKeyRNJKZBQXQVONOP-XFMPKHEZSA-N
XLogP0.35
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134835854
(1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 11220022
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 42624549
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 72163386
2-Benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 72756452
(1R,5S,6S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134833599
(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one
CID 134836248
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 134839173
(1S,5R,6S,8S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 135026657
CID 178271277
CID 178271277
(1R,5S,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 102033888
(1S,5S,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 102161212

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (CID 134833598) is (1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is CO[C@H]1O[C@H](CO)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is RNJKZBQXQVONOP-XFMPKHEZSA-N. The full InChI is InChI=1S/C15H19NO5/c1-19-15-11-9-20-16(7-10-5-3-2-4-6-10)13(14(11)18)12(8-17)21-15/h2-6,11-13,15,17H,7-9H2,1H3/t11-,12+,13-,15-/m0/s1.
What are the key properties of (1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
(1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 293.32 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 134833598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).