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

C23H25NO5 — CID 10715706

IUPAC(1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCC1(C)O[C@@H]2C(=O)N3[C@@H](c4ccccc4)CO[C@]3(COCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C23H25NO5/c1-22(2)28-19-20(29-22)23(15-26-13-16-9-5-3-6-10-16)24(21(19)25)18(14-27-23)17-11-7-4-8-12-17/h3-12,18-20H,13-15H2,1-2H3/t18-,19+,20-,23-/m1/s1
InChIKeyAMZIWNHHSRRATM-VLVHOKLOSA-N
MW395.46 g/mol
LogP3.03
Rot. Bonds5

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

(1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 10715706) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name(1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID10715706
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCC1(C)O[C@@H]2C(=O)N3[C@@H](c4ccccc4)CO[C@]3(COCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C23H25NO5/c1-22(2)28-19-20(29-22)23(15-26-13-16-9-5-3-6-10-16)24(21(19)25)18(14-27-23)17-11-7-4-8-12-17/h3-12,18-20H,13-15H2,1-2H3/t18-,19+,20-,23-/m1/s1
InChIKeyAMZIWNHHSRRATM-VLVHOKLOSA-N
XLogP3.03
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4S,5R)-5-[(2R,3S)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10430796
(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 135022498
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone
CID 162402981
CID 162402982
CID 162402982
(1R,2S,6R,9R)-4-benzyl-9-phenyl-3,10-dioxa-4,8-diazatricyclo[6.3.0.02,6]undecan-7-one
CID 11809836
[(3S,6R,7R,7aR)-5-oxo-3-phenyl-6-(2-phenylmethoxyethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]methyl ethyl carbonate
CID 58773523
(3R,6S,7aS)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 59951652
8-Hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 67342293
(3R,6S)-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70226361
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-4-oxo-6-(trityloxymethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 139825780
(3S,6S,7R,7aR)-6,7-dihydroxy-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10522149
(3S,7aS)-3-phenyl-7a-(phenylmethoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10639648

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of (1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (CID 10715706) is (1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for (1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for (1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is CC1(C)O[C@@H]2C(=O)N3[C@@H](c4ccccc4)CO[C@]3(COCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is AMZIWNHHSRRATM-VLVHOKLOSA-N. The full InChI is InChI=1S/C23H25NO5/c1-22(2)28-19-20(29-22)23(15-26-13-16-9-5-3-6-10-16)24(21(19)25)18(14-27-23)17-11-7-4-8-12-17/h3-12,18-20H,13-15H2,1-2H3/t18-,19+,20-,23-/m1/s1.
What are the key properties of (1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
(1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 395.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9S)-4,4-dimethyl-9-phenyl-1-(phenylmethoxymethyl)-3,5,11-trioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 10715706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).