(1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol

C16H21NO4 — CID 134841931

IUPAC(1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol
SMILESCC1(C)O[C@@H]2CO[C@@H]3N(Cc4ccccc4)OC[C@H]1[C@@]32O
InChIInChI=1S/C16H21NO4/c1-15(2)12-9-20-17(8-11-6-4-3-5-7-11)14-16(12,18)13(21-15)10-19-14/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13-,14+,16+/m1/s1
InChIKeyIJRPYMKLQPUICR-NYTXWWLZSA-N
MW291.35 g/mol
LogP1.31
Rot. Bonds2

About (1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol

(1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol (PubChem CID 134841931) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol.

Molecular Properties

Compound Name(1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol
PubChem CID134841931
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol
SMILESCC1(C)O[C@@H]2CO[C@@H]3N(Cc4ccccc4)OC[C@H]1[C@@]32O
InChIInChI=1S/C16H21NO4/c1-15(2)12-9-20-17(8-11-6-4-3-5-7-11)14-16(12,18)13(21-15)10-19-14/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13-,14+,16+/m1/s1
InChIKeyIJRPYMKLQPUICR-NYTXWWLZSA-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,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol with MolForge

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Related Compounds

(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
(1'R,3aR,6R,7S,7aS)-1-benzylspiro[3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole-6,2'-cyclopentane]-1',7-diol
CID 11850529
(4aS,7S,7aS)-1-benzyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazine-4a,7-diol
CID 101838378
(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
(1'S,3aR,6S,7R,7aS)-1-benzylspiro[3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazole-6,2'-cyclopentane]-1',7-diol
CID 139089977
(1S,4R,7R,11S)-10-benzyl-11-(3,3-dimethylbutoxy)-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane
CID 25209656
(4aR,6S,7R,7aR)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145831
(1S,4R,7R,11S)-10-benzyl-6,6-dimethyl-11-phenylmethoxy-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecane
CID 102033886
(2S)-2-[(3aR,6S,6aS)-1-[(1S)-1-phenylethyl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyethanol
CID 10495870
(1R,2R)-1-[(3aS,6S,7S,7aR)-1-benzyl-7-hydroxy-6-methyl-3a,4,7,7a-tetrahydro-3H-pyrano[4,3-c][1,2]oxazol-6-yl]propane-1,2,3-triol
CID 10991409

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol?
The IUPAC name of (1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol (CID 134841931) is (1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol.
What is the SMILES notation for (1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol?
The canonical SMILES for (1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol is CC1(C)O[C@@H]2CO[C@@H]3N(Cc4ccccc4)OC[C@H]1[C@@]32O.
What is the InChIKey of (1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol?
The InChIKey is IJRPYMKLQPUICR-NYTXWWLZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2)12-9-20-17(8-11-6-4-3-5-7-11)14-16(12,18)13(21-15)10-19-14/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13-,14+,16+/m1/s1.
What are the key properties of (1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol?
(1S,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-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,4R,7S,11S)-10-benzyl-6,6-dimethyl-2,5,9-trioxa-10-azatricyclo[5.3.1.04,11]undecan-11-ol is sourced from PubChem (CID 134841931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).