(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol

C16H21NO4 — CID 11277740

IUPAC(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
SMILESCC1(C)O[C@H]2[C@H]3O[C@](O)(CCN3Cc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H21NO4/c1-15(2)19-12-13(20-15)16(18)8-9-17(14(12)21-16)10-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14-,16-/m1/s1
InChIKeyACNLECQKFMDVMT-HLPPOEQASA-N
MW291.35 g/mol
LogP1.46
Rot. Bonds2

About (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol

(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol (PubChem CID 11277740) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol.

Molecular Properties

Compound Name(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
PubChem CID11277740
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
SMILESCC1(C)O[C@H]2[C@H]3O[C@](O)(CCN3Cc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H21NO4/c1-15(2)19-12-13(20-15)16(18)8-9-17(14(12)21-16)10-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14-,16-/m1/s1
InChIKeyACNLECQKFMDVMT-HLPPOEQASA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol with MolForge

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Related Compounds

(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
(3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 90064471
(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
CID 102360788
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10869050
1-benzyl-3-tert-butyl-2-methylpyrrolidin-3-ol
CID 130546283
5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 123908325
(1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol
CID 134834620
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
(2S,3S)-1-benzyl-2,3-dimethylazetidin-3-ol
CID 10774084
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-4-(1,3-thiazol-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 101249022
(1-benzyl-3,3-dimethylpyrrolidin-2-yl)-phenylmethanone
CID 42599284

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol?
The IUPAC name of (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol (CID 11277740) is (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol.
What is the SMILES notation for (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol?
The canonical SMILES for (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol is CC1(C)O[C@H]2[C@H]3O[C@](O)(CCN3Cc3ccccc3)[C@H]2O1.
What is the InChIKey of (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol?
The InChIKey is ACNLECQKFMDVMT-HLPPOEQASA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2)19-12-13(20-15)16(18)8-9-17(14(12)21-16)10-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14-,16-/m1/s1.
What are the key properties of (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol?
(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol has a molecular weight of 291.35 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol is sourced from PubChem (CID 11277740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).