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

C16H21NO4 — CID 11220022

IUPAC(1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESCC1(C)O[C@H](CO)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2)12-10-20-17(8-11-6-4-3-5-7-11)14(15(12)19)13(9-18)21-16/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyLDCYENKCYBZOMX-MJBXVCDLSA-N
MW291.35 g/mol
LogP1.16
Rot. Bonds3

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

(1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (PubChem CID 11220022) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
PubChem CID11220022
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESCC1(C)O[C@H](CO)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2)12-10-20-17(8-11-6-4-3-5-7-11)14(15(12)19)13(9-18)21-16/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyLDCYENKCYBZOMX-MJBXVCDLSA-N
XLogP1.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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,5S,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 42624547
2-Benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 72756452
(1R,5S,6S,8S,9R)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 101907352
(1S,5R,6S,8S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134833598
(5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-6-(hydroxymethyl)-2,2-dimethyloxan-4-one
CID 134833965
(3S,5S,6S)-5-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-one
CID 134833966
(1R,5S,8S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134833999
(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134841930
(1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 134866633
(1R,5S,8R,9S)-2-benzyl-8-ethynyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134866634
(1S,5R,8S)-2-benzyl-6,6-dimethyl-9-oxo-3,7-dioxa-2-azabicyclo[3.3.1]nonane-8-carbaldehyde
CID 134866635

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (CID 11220022) is (1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is CC1(C)O[C@H](CO)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is LDCYENKCYBZOMX-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)12-10-20-17(8-11-6-4-3-5-7-11)14(15(12)19)13(9-18)21-16/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of (1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
(1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 291.35 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 11220022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).