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

C32H42N2O8 — CID 139206217

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.CC1(C)O[C@H]2[C@H](O)[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]2O1
InChIInChI=1S/2C16H21NO4/c2*1-16(2)20-14-12-11(13(18)15(14)21-16)9-19-17(12)8-10-6-4-3-5-7-10/h2*3-7,11-15,18H,8-9H2,1-2H3/t2*11-,12+,13-,14-,15+/m11/s1
InChIKeyVPZVTWWWDDLHAW-UBZBIQRPSA-N
MW582.69 g/mol
LogP2.63
Rot. Bonds4

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 139206217) has the molecular formula C32H42N2O8 and a molecular weight of 582.69 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 CID139206217
Molecular FormulaC32H42N2O8
Molecular Weight582.69 g/mol
Exact Mass582.29
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.CC1(C)O[C@H]2[C@H](O)[C@@H]3CON(Cc4ccccc4)[C@@H]3[C@H]2O1
InChIInChI=1S/2C16H21NO4/c2*1-16(2)20-14-12-11(13(18)15(14)21-16)9-19-17(12)8-10-6-4-3-5-7-10/h2*3-7,11-15,18H,8-9H2,1-2H3/t2*11-,12+,13-,14-,15+/m11/s1
InChIKeyVPZVTWWWDDLHAW-UBZBIQRPSA-N
XLogP2.63
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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 139206217) 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.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 VPZVTWWWDDLHAW-UBZBIQRPSA-N. The full InChI is InChI=1S/2C16H21NO4/c2*1-16(2)20-14-12-11(13(18)15(14)21-16)9-19-17(12)8-10-6-4-3-5-7-10/h2*3-7,11-15,18H,8-9H2,1-2H3/t2*11-,12+,13-,14-,15+/m11/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 582.69 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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 139206217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).