(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol

C16H21NO4 — CID 139206220

IUPAC(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H]3C[C@@H]([C@H]2O1)N(Cc1ccccc1)O3
InChIInChI=1S/C16H21NO4/c1-16(2)19-14-11-8-12(13(18)15(14)20-16)21-17(11)9-10-6-4-3-5-7-10/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12+,13+,14+,15-/m0/s1
InChIKeyYOPLPFUPLVYPIU-JARUQAPTSA-N
MW291.35 g/mol
LogP1.46
Rot. Bonds2

About (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol

(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol (PubChem CID 139206220) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol.

Molecular Properties

Compound Name(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
PubChem CID139206220
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H]3C[C@@H]([C@H]2O1)N(Cc1ccccc1)O3
InChIInChI=1S/C16H21NO4/c1-16(2)19-14-11-8-12(13(18)15(14)20-16)21-17(11)9-10-6-4-3-5-7-10/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12+,13+,14+,15-/m0/s1
InChIKeyYOPLPFUPLVYPIU-JARUQAPTSA-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 (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol with MolForge

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Related Compounds

(1S,2R,3S,7S,8R,9R)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
CID 102157043
[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate
CID 102157033
(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
(2S,4R,8R,9R)-10,14-dibenzyl-6,6-dimethyl-3,5,7,13-tetraoxa-10,14-diazatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 100947936
6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
CID 85239567
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 59518028
N-[1-[(3S,5R)-2-benzyl-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 24851034
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
(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
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol?
The IUPAC name of (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol (CID 139206220) is (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol.
What is the SMILES notation for (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol?
The canonical SMILES for (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol is CC1(C)O[C@H]2[C@H](O)[C@H]3C[C@@H]([C@H]2O1)N(Cc1ccccc1)O3.
What is the InChIKey of (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol?
The InChIKey is YOPLPFUPLVYPIU-JARUQAPTSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)19-14-11-8-12(13(18)15(14)20-16)21-17(11)9-10-6-4-3-5-7-10/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12+,13+,14+,15-/m0/s1.
What are the key properties of (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol?
(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-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 (1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol is sourced from PubChem (CID 139206220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).