(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol

C16H21NO4 — CID 139206299

IUPAC(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H]3[C@@H](CON3Cc3ccccc3)[C@@H]2O1
InChIInChI=1S/C16H21NO4/c1-16(2)20-14-11-9-19-17(8-10-6-4-3-5-7-10)12(11)13(18)15(14)21-16/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12+,13+,14+,15-/m1/s1
InChIKeyLWEAZOOBNKCEAX-CAEXGNQWSA-N
MW291.35 g/mol
LogP1.31
Rot. Bonds2

About (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol

(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol (PubChem CID 139206299) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol.

Molecular Properties

Compound Name(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol
PubChem CID139206299
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@@H]3[C@@H](CON3Cc3ccccc3)[C@@H]2O1
InChIInChI=1S/C16H21NO4/c1-16(2)20-14-11-9-19-17(8-10-6-4-3-5-7-10)12(11)13(18)15(14)21-16/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12+,13+,14+,15-/m1/s1
InChIKeyLWEAZOOBNKCEAX-CAEXGNQWSA-N
XLogP1.31
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol with MolForge

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Related Compounds

(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
(1S,2S,6S,8S,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecane
CID 101423138
1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 134969946
(3aS,4S,5S,6R,6aS)-1-benzylspiro[3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazole-5,2'-oxane]-4,6-diol
CID 139089975
(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol
CID 139089978
(1S)-1-[(3aR,4R,6aS)-2,2-dimethyl-5-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 139093777
(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206217
(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206218
[(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate
CID 139206620
(1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol
CID 10756835
(1R,2S,6S,8R,9R,13R)-3-benzyl-11,11-dimethyl-4,10,12,14-tetraoxa-3-azatetracyclo[6.6.0.02,6.09,13]tetradecan-8-ol
CID 101934718
(3AS,4S,7R,7AS)-6-Benzyl-2,2-dimethyltetrahydro-4H-4,7-methano[1,3]dioxolo[4,5-D][1,2]oxazine
CID 10015519

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol?
The IUPAC name of (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol (CID 139206299) is (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol.
What is the SMILES notation for (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol?
The canonical SMILES for (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol is CC1(C)O[C@@H]2[C@@H](O)[C@@H]3[C@@H](CON3Cc3ccccc3)[C@@H]2O1.
What is the InChIKey of (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol?
The InChIKey is LWEAZOOBNKCEAX-CAEXGNQWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)20-14-11-9-19-17(8-10-6-4-3-5-7-10)12(11)13(18)15(14)21-16/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12+,13+,14+,15-/m1/s1.
What are the key properties of (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol?
(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol has a molecular weight of 291.35 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol is sourced from PubChem (CID 139206299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).