(1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol

C16H21NO4 — CID 143593777

IUPAC(1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol
SMILESCC1(C)O[C@H]2O[C@H]3[C@H]([C@H]2O1)N(Cc1ccccc1)C[C@H]3O
InChIInChI=1S/C16H21NO4/c1-16(2)20-14-12-13(19-15(14)21-16)11(18)9-17(12)8-10-6-4-3-5-7-10/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeySLFMYTIRWZKYGZ-KJWHEZOQSA-N
MW291.35 g/mol
LogP1.11
Rot. Bonds2

About (1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol

(1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol (PubChem CID 143593777) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol.

Molecular Properties

Compound Name(1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol
PubChem CID143593777
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol
SMILESCC1(C)O[C@H]2O[C@H]3[C@H]([C@H]2O1)N(Cc1ccccc1)C[C@H]3O
InChIInChI=1S/C16H21NO4/c1-16(2)20-14-12-13(19-15(14)21-16)11(18)9-17(12)8-10-6-4-3-5-7-10/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeySLFMYTIRWZKYGZ-KJWHEZOQSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol?
The IUPAC name of (1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol (CID 143593777) is (1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol.
What is the SMILES notation for (1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol?
The canonical SMILES for (1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol is CC1(C)O[C@H]2O[C@H]3[C@H]([C@H]2O1)N(Cc1ccccc1)C[C@H]3O.
What is the InChIKey of (1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol?
The InChIKey is SLFMYTIRWZKYGZ-KJWHEZOQSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)20-14-12-13(19-15(14)21-16)11(18)9-17(12)8-10-6-4-3-5-7-10/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of (1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol?
(1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol has a molecular weight of 291.35 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol is sourced from PubChem (CID 143593777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).