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(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol

C16H21NO4 — CID 139206218

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]2O1
InChIInChI=1S/C16H21NO4/c1-16(2)20-14-12-11(13(18)15(14)21-16)9-19-17(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
InChIKeyYHYFJWCZMGRWGS-KHMAMNHCSA-N
MW291.35 g/mol
LogP1.31
Rot. Bonds2

About (1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol

(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol (PubChem CID 139206218) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
PubChem CID139206218
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]2O1
InChIInChI=1S/C16H21NO4/c1-16(2)20-14-12-11(13(18)15(14)21-16)9-19-17(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
InChIKeyYHYFJWCZMGRWGS-KHMAMNHCSA-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 (1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol?
The IUPAC name of (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) is (1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol.
What is the SMILES notation for (1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol?
The canonical SMILES for (1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol is CC1(C)O[C@H]2[C@H](O)[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]2O1.
What is the InChIKey of (1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol?
The InChIKey is YHYFJWCZMGRWGS-KHMAMNHCSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)20-14-12-11(13(18)15(14)21-16)9-19-17(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,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol?
(1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-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 (1R,2S,6S,7R,8S)-3-benzyl-10,10-dimethyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecan-7-ol is sourced from PubChem (CID 139206218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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