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

C15H21NO5 — CID 42624549

IUPAC(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESCO[C@H]1O[C@H](CO)[C@H]2[C@H](O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C15H21NO5/c1-19-15-11-9-20-16(7-10-5-3-2-4-6-10)13(14(11)18)12(8-17)21-15/h2-6,11-15,17-18H,7-9H2,1H3/t11-,12+,13-,14+,15-/m0/s1
InChIKeyVWALNVYQINDYSD-ZQNQSHIBSA-N
MW295.33 g/mol
LogP0.14
Rot. Bonds4

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

(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 42624549) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
PubChem CID42624549
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESCO[C@H]1O[C@H](CO)[C@H]2[C@H](O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C15H21NO5/c1-19-15-11-9-20-16(7-10-5-3-2-4-6-10)13(14(11)18)12(8-17)21-15/h2-6,11-15,17-18H,7-9H2,1H3/t11-,12+,13-,14+,15-/m0/s1
InChIKeyVWALNVYQINDYSD-ZQNQSHIBSA-N
XLogP0.14
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-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

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
(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
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
(4aS,7S,7aS)-1-benzyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazine-4a,7-diol
CID 101838378
(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
(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,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol
CID 134836021
(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134841930
1-[benzyl(hydroxy)amino]-1-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]propan-2-ol
CID 135012953
(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 135026658

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (CID 42624549) is (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is CO[C@H]1O[C@H](CO)[C@H]2[C@H](O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is VWALNVYQINDYSD-ZQNQSHIBSA-N. The full InChI is InChI=1S/C15H21NO5/c1-19-15-11-9-20-16(7-10-5-3-2-4-6-10)13(14(11)18)12(8-17)21-15/h2-6,11-15,17-18H,7-9H2,1H3/t11-,12+,13-,14+,15-/m0/s1.
What are the key properties of (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 295.33 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 42624549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).