(1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one

C17H21NO5 — CID 11484005

IUPAC(1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@@H]2[C@H]3OC(=O)N(Cc4ccccc4)[C@H]3[C@H](CO)[C@@H]2O1
InChIInChI=1S/C17H21NO5/c1-17(2)22-13-11(9-19)12-14(15(13)23-17)21-16(20)18(12)8-10-6-4-3-5-7-10/h3-7,11-15,19H,8-9H2,1-2H3/t11-,12-,13-,14-,15-/m0/s1
InChIKeyUDJWRTWXTVYFIS-YTFOTSKYSA-N
MW319.36 g/mol
LogP1.52
Rot. Bonds3

About (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one

(1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one (PubChem CID 11484005) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name(1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one
PubChem CID11484005
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(C)O[C@@H]2[C@H]3OC(=O)N(Cc4ccccc4)[C@H]3[C@H](CO)[C@@H]2O1
InChIInChI=1S/C17H21NO5/c1-17(2)22-13-11(9-19)12-14(15(13)23-17)21-16(20)18(12)8-10-6-4-3-5-7-10/h3-7,11-15,19H,8-9H2,1-2H3/t11-,12-,13-,14-,15-/m0/s1
InChIKeyUDJWRTWXTVYFIS-YTFOTSKYSA-N
XLogP1.52
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one with MolForge

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Related Compounds

(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 134969946
(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
(1S,2S,6R,7S,8S)-9-benzyl-4,4-dimethyl-3,5,10-trioxa-9-azatricyclo[6.3.0.02,6]undecan-7-ol
CID 139206299
[(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate
CID 139206620
(1R,5R,7S,8R)-10-benzyl-3,3,7-trimethyl-2,4-dioxa-10-azatricyclo[6.3.0.01,5]undecan-7-ol
CID 10756835
(1S)-1-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 14101290
(S)-1-((3AR,4R,6AS)-5-Benzyl-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-C]pyrrol-4-YL)-ethane-1,2-diol
CID 14101291
(2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol
CID 70308380
(1R,2R,6R,8S,9R)-11-benzyl-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecan-9-ol
CID 143593777
(4R)-3-benzyl-4-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-oxazolidin-2-one
CID 10638428
(4R)-3-benzyl-4-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-oxazolidin-2-one
CID 10662506

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one?
The IUPAC name of (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one (CID 11484005) is (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one?
The canonical SMILES for (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one is CC1(C)O[C@@H]2[C@H]3OC(=O)N(Cc4ccccc4)[C@H]3[C@H](CO)[C@@H]2O1.
What is the InChIKey of (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one?
The InChIKey is UDJWRTWXTVYFIS-YTFOTSKYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2)22-13-11(9-19)12-14(15(13)23-17)21-16(20)18(12)8-10-6-4-3-5-7-10/h3-7,11-15,19H,8-9H2,1-2H3/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one?
(1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one has a molecular weight of 319.36 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,8S)-9-benzyl-7-(hydroxymethyl)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[6.3.0.02,6]undecan-10-one is sourced from PubChem (CID 11484005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).