(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane

C17H23NO4 — CID 102033887

IUPAC(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
SMILESCO[C@@]12OC[C@H]3OC(C)(C)[C@@H]1CON(Cc1ccccc1)[C@H]32
InChIInChI=1S/C17H23NO4/c1-16(2)14-11-21-18(9-12-7-5-4-6-8-12)15-13(22-16)10-20-17(14,15)19-3/h4-8,13-15H,9-11H2,1-3H3/t13-,14+,15-,17-/m1/s1
InChIKeyQONUJRUKDSSTAD-JYYAWHABSA-N
MW305.37 g/mol
LogP1.97
Rot. Bonds3

About (1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane

(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane (PubChem CID 102033887) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane.

Molecular Properties

Compound Name(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
PubChem CID102033887
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
SMILESCO[C@@]12OC[C@H]3OC(C)(C)[C@@H]1CON(Cc1ccccc1)[C@H]32
InChIInChI=1S/C17H23NO4/c1-16(2)14-11-21-18(9-12-7-5-4-6-8-12)15-13(22-16)10-20-17(14,15)19-3/h4-8,13-15H,9-11H2,1-3H3/t13-,14+,15-,17-/m1/s1
InChIKeyQONUJRUKDSSTAD-JYYAWHABSA-N
XLogP1.97
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane with MolForge

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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
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 42624549
(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-yl]oxy-tert-butyl-dimethylsilane
CID 134836020
(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
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
CID 135011069
2-Benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)oxazinane
CID 135011248
(1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane
CID 11290199
(3R,4S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 12156058
11-Benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane
CID 174195413
(1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]
CID 10016345

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane?
The IUPAC name of (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) is (1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane.
What is the SMILES notation for (1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane?
The canonical SMILES for (1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane is CO[C@@]12OC[C@H]3OC(C)(C)[C@@H]1CON(Cc1ccccc1)[C@H]32.
What is the InChIKey of (1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane?
The InChIKey is QONUJRUKDSSTAD-JYYAWHABSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2)14-11-21-18(9-12-7-5-4-6-8-12)15-13(22-16)10-20-17(14,15)19-3/h4-8,13-15H,9-11H2,1-3H3/t13-,14+,15-,17-/m1/s1.
What are the key properties of (1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane?
(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane has a molecular weight of 305.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane is sourced from PubChem (CID 102033887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).