(1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one

C21H21NO5 — CID 23255422

IUPAC(1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one
SMILESO=C1[C@H]2[C@H](O)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2N1Cc1ccccc1
InChIInChI=1S/C21H21NO5/c23-17-16-19(24)22(11-13-7-3-1-4-8-13)20(16)26-15-12-25-21(27-18(15)17)14-9-5-2-6-10-14/h1-10,15-18,20-21,23H,11-12H2/t15-,16-,17+,18-,20-,21-/m1/s1
InChIKeyOZANENLRFQJBFC-WNWCJCMHSA-N
MW367.40 g/mol
LogP1.85
Rot. Bonds3

About (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one

(1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one (PubChem CID 23255422) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one.

Molecular Properties

Compound Name(1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one
PubChem CID23255422
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one
SMILESO=C1[C@H]2[C@H](O)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2N1Cc1ccccc1
InChIInChI=1S/C21H21NO5/c23-17-16-19(24)22(11-13-7-3-1-4-8-13)20(16)26-15-12-25-21(27-18(15)17)14-9-5-2-6-10-14/h1-10,15-18,20-21,23H,11-12H2/t15-,16-,17+,18-,20-,21-/m1/s1
InChIKeyOZANENLRFQJBFC-WNWCJCMHSA-N
XLogP1.85
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one with MolForge

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Related Compounds

(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
(3S,6R,7S)-4-methyl-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-6-ol
CID 126591222
5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859585
(1R,2R,3R,6R,8S,9S,10R)-5-benzyl-9-hydroxy-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 124711383
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
(2S,4aR,7R,8R,8aR)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11414442
(2R,4aR,7R,8R,8aS)-6-(difluoromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 58060754
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
2,2,2-trichloroethyl 2-[(3S,7S)-6-hydroxy-9-phenyl-2,8,10-trioxa-4-azatricyclo[5.4.0.03,5]undecan-4-yl]acetate
CID 118450137
(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11168312
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one?
The IUPAC name of (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one (CID 23255422) is (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one.
What is the SMILES notation for (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one?
The canonical SMILES for (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one is O=C1[C@H]2[C@H](O)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2N1Cc1ccccc1.
What is the InChIKey of (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one?
The InChIKey is OZANENLRFQJBFC-WNWCJCMHSA-N. The full InChI is InChI=1S/C21H21NO5/c23-17-16-19(24)22(11-13-7-3-1-4-8-13)20(16)26-15-12-25-21(27-18(15)17)14-9-5-2-6-10-14/h1-10,15-18,20-21,23H,11-12H2/t15-,16-,17+,18-,20-,21-/m1/s1.
What are the key properties of (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one?
(1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one has a molecular weight of 367.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7S,8S,10R)-4-benzyl-7-hydroxy-10-phenyl-2,9,11-trioxa-4-azatricyclo[6.4.0.03,6]dodecan-5-one is sourced from PubChem (CID 23255422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).