(1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one

C19H23NO6 — CID 170851348

IUPAC(1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one
SMILESO=C1O[C@H]2[C@@H]3OC[C@@H](O3)[C@H](OC3CCCCO3)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C19H23NO6/c21-19-20(10-12-6-2-1-3-7-12)15-16(25-14-8-4-5-9-22-14)13-11-23-18(24-13)17(15)26-19/h1-3,6-7,13-18H,4-5,8-11H2/t13-,14?,15-,16+,17-,18-/m1/s1
InChIKeyIKFUKFWRRGYNQV-YEUAOBPJSA-N
MW361.39 g/mol
LogP2.04
Rot. Bonds4

About (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one

(1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one (PubChem CID 170851348) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one
PubChem CID170851348
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one
SMILESO=C1O[C@H]2[C@@H]3OC[C@@H](O3)[C@H](OC3CCCCO3)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C19H23NO6/c21-19-20(10-12-6-2-1-3-7-12)15-16(25-14-8-4-5-9-22-14)13-11-23-18(24-13)17(15)26-19/h1-3,6-7,13-18H,4-5,8-11H2/t13-,14?,15-,16+,17-,18-/m1/s1
InChIKeyIKFUKFWRRGYNQV-YEUAOBPJSA-N
XLogP2.04
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one with MolForge

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Related Compounds

(1R,2R,6R,7R,8R)-5-benzyl-7-hydroxy-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one
CID 170851347
(1S,2S,7S,9R,12R)-3-benzyl-7-methoxy-12-methyl-4,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,7]tridecane
CID 11290199
(3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
CID 58766061
(3'aR,4S,7'S)-3'-benzyl-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
CID 58766071
[(4S,7R,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
CID 71168259
[(4R,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
CID 71168260
[(3aS,4R,7S)-4-[[(3aR,7aS)-7-butoxy-2,2-dimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-3-benzyl-6-(butoxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
CID 71168264
[(4R,7R,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
CID 71168278
[(4S,7S,7aR)-3-benzyl-6-(butoxymethyl)-2-oxo-4-[[(3R,4S,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] acetate
CID 71168279
3-benzyl-7-heptoxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 117751420
6-(azidomethyl)-3-benzyl-7-heptoxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 117751422
(4S,7R,7aR)-3-benzyl-6-ethyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 117751424

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one?
The IUPAC name of (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one (CID 170851348) is (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one.
What is the SMILES notation for (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one?
The canonical SMILES for (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one is O=C1O[C@H]2[C@@H]3OC[C@@H](O3)[C@H](OC3CCCCO3)[C@H]2N1Cc1ccccc1.
What is the InChIKey of (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one?
The InChIKey is IKFUKFWRRGYNQV-YEUAOBPJSA-N. The full InChI is InChI=1S/C19H23NO6/c21-19-20(10-12-6-2-1-3-7-12)15-16(25-14-8-4-5-9-22-14)13-11-23-18(24-13)17(15)26-19/h1-3,6-7,13-18H,4-5,8-11H2/t13-,14?,15-,16+,17-,18-/m1/s1.
What are the key properties of (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one?
(1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one has a molecular weight of 361.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R)-5-benzyl-7-(oxan-2-yloxy)-3,10,11-trioxa-5-azatricyclo[6.2.1.02,6]undecan-4-one is sourced from PubChem (CID 170851348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).