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

C16H23NO4 — CID 134841930

IUPAC(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESCC1(C)O[C@H](CO)[C@H]2[C@@H](O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2)12-10-20-17(8-11-6-4-3-5-7-11)14(15(12)19)13(9-18)21-16/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13+,14-,15-/m0/s1
InChIKeyZZGFYAZRUYMYHL-XGUBFFRZSA-N
MW293.36 g/mol
LogP0.95
Rot. Bonds3

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

(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 134841930) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
PubChem CID134841930
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESCC1(C)O[C@H](CO)[C@H]2[C@@H](O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2)12-10-20-17(8-11-6-4-3-5-7-11)14(15(12)19)13(9-18)21-16/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13+,14-,15-/m0/s1
InChIKeyZZGFYAZRUYMYHL-XGUBFFRZSA-N
XLogP0.95
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(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
2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol
CID 146414601
(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
N-(N-Benzhydryl-N-ethoxy)-beta-D-glucopyranosylamine
CID 53308566
N-(N-Benzhydryl-N-methoxy)-beta-D-glucopyranosylamine
CID 53308584
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
(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol
CID 134836021
(1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol
CID 134841931

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (CID 134841930) is (1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is CC1(C)O[C@H](CO)[C@H]2[C@@H](O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is ZZGFYAZRUYMYHL-XGUBFFRZSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2)12-10-20-17(8-11-6-4-3-5-7-11)14(15(12)19)13(9-18)21-16/h3-7,12-15,18-19H,8-10H2,1-2H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 293.36 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 134841930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).