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

C19H29NO4Si — CID 134835854

IUPAC(1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESCC1(C)O[C@H](CO[Si](C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C19H29NO4Si/c1-19(2)15-12-22-20(11-14-9-7-6-8-10-14)17(18(15)21)16(24-19)13-23-25(3,4)5/h6-10,15-17H,11-13H2,1-5H3/t15-,16+,17-/m0/s1
InChIKeyIDVONNMLXIAESB-BBWFWOEESA-N
MW363.53 g/mol
LogP3.02
Rot. Bonds5

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

(1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (PubChem CID 134835854) has the molecular formula C19H29NO4Si and a molecular weight of 363.53 g/mol. Its IUPAC name is (1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
PubChem CID134835854
Molecular FormulaC19H29NO4Si
Molecular Weight363.53 g/mol
Exact Mass363.19
IUPAC Name(1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESCC1(C)O[C@H](CO[Si](C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C19H29NO4Si/c1-19(2)15-12-22-20(11-14-9-7-6-8-10-14)17(18(15)21)16(24-19)13-23-25(3,4)5/h6-10,15-17H,11-13H2,1-5H3/t15-,16+,17-/m0/s1
InChIKeyIDVONNMLXIAESB-BBWFWOEESA-N
XLogP3.02
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (CID 134835854) is (1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is CC1(C)O[C@H](CO[Si](C)(C)C)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is IDVONNMLXIAESB-BBWFWOEESA-N. The full InChI is InChI=1S/C19H29NO4Si/c1-19(2)15-12-22-20(11-14-9-7-6-8-10-14)17(18(15)21)16(24-19)13-23-25(3,4)5/h6-10,15-17H,11-13H2,1-5H3/t15-,16+,17-/m0/s1.
What are the key properties of (1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
(1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 363.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S)-2-benzyl-6,6-dimethyl-8-(trimethylsilyloxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 134835854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).