(1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol

C19H25NO4 — CID 102161216

IUPAC(1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESC#CCOC[C@H]1OC(C)(C)[C@H]2CON(Cc3ccccc3)[C@H]1[C@H]2O
InChIInChI=1S/C19H25NO4/c1-4-10-22-13-16-17-18(21)15(19(2,3)24-16)12-23-20(17)11-14-8-6-5-7-9-14/h1,5-9,15-18,21H,10-13H2,2-3H3/t15-,16+,17+,18-/m0/s1
InChIKeyZVTQYNWUMQXZHO-MLHJIOFPSA-N
MW331.41 g/mol
LogP1.61
Rot. Bonds5

About (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol

(1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 102161216) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
PubChem CID102161216
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESC#CCOC[C@H]1OC(C)(C)[C@H]2CON(Cc3ccccc3)[C@H]1[C@H]2O
InChIInChI=1S/C19H25NO4/c1-4-10-22-13-16-17-18(21)15(19(2,3)24-16)12-23-20(17)11-14-8-6-5-7-9-14/h1,5-9,15-18,21H,10-13H2,2-3H3/t15-,16+,17+,18-/m0/s1
InChIKeyZVTQYNWUMQXZHO-MLHJIOFPSA-N
XLogP1.61
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol 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

(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
CID 102033887
(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
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
(1R,5S,6S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134833599
(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134841930
(1R,5S,8R,9S)-2-benzyl-8-ethynyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134866634
(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 135026658
1R,5S,8R,9S-8-azidomethyl-2-benzyl-6,6-dimethyl-3,7-dioxa-2-aza-bicyclo[3.3.1]nonan-9-ol
CID 139206805
CID 178271277
CID 178271277
(1R,5S,8S,9S)-2-benzyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 11154031

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (CID 102161216) is (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is C#CCOC[C@H]1OC(C)(C)[C@H]2CON(Cc3ccccc3)[C@H]1[C@H]2O.
What is the InChIKey of (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is ZVTQYNWUMQXZHO-MLHJIOFPSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-10-22-13-16-17-18(21)15(19(2,3)24-16)12-23-20(17)11-14-8-6-5-7-9-14/h1,5-9,15-18,21H,10-13H2,2-3H3/t15-,16+,17+,18-/m0/s1.
What are the key properties of (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 331.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S,9S)-2-benzyl-6,6-dimethyl-8-(prop-2-ynoxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 102161216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).