(1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene

C22H23NO5 — CID 40573607

IUPAC(1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene
SMILESCC1=N[C@H]2[C@@H](OCc3ccccc3)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H]2O1
InChIInChI=1S/C22H23NO5/c1-14-23-18-20(26-14)19-17(13-25-21(28-19)16-10-6-3-7-11-16)27-22(18)24-12-15-8-4-2-5-9-15/h2-11,17-22H,12-13H2,1H3/t17-,18-,19-,20+,21+,22+/m1/s1
InChIKeyXZEMCDNPNDVLMF-UQOPEDAQSA-N
MW381.43 g/mol
LogP3.23
Rot. Bonds4

About (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene

(1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene (PubChem CID 40573607) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene.

Molecular Properties

Compound Name(1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene
PubChem CID40573607
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene
SMILESCC1=N[C@H]2[C@@H](OCc3ccccc3)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H]2O1
InChIInChI=1S/C22H23NO5/c1-14-23-18-20(26-14)19-17(13-25-21(28-19)16-10-6-3-7-11-16)27-22(18)24-12-15-8-4-2-5-9-15/h2-11,17-22H,12-13H2,1H3/t17-,18-,19-,20+,21+,22+/m1/s1
InChIKeyXZEMCDNPNDVLMF-UQOPEDAQSA-N
XLogP3.23
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene with MolForge

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Related Compounds

(1S,7S,9R)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene
CID 51055799
(6S,8R,8aS)-7,8-dimethyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 70822984
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
(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
[(2S,4aR,6R,7R,8S,8aR)-7-methylsulfonyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 99642580
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
[(2R,4aR,6S,7R,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 39355168
(7-acetyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 5125864
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724
(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71013745

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene?
The IUPAC name of (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene (CID 40573607) is (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene.
What is the SMILES notation for (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene?
The canonical SMILES for (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene is CC1=N[C@H]2[C@@H](OCc3ccccc3)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H]2O1.
What is the InChIKey of (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene?
The InChIKey is XZEMCDNPNDVLMF-UQOPEDAQSA-N. The full InChI is InChI=1S/C22H23NO5/c1-14-23-18-20(26-14)19-17(13-25-21(28-19)16-10-6-3-7-11-16)27-22(18)24-12-15-8-4-2-5-9-15/h2-11,17-22H,12-13H2,1H3/t17-,18-,19-,20+,21+,22+/m1/s1.
What are the key properties of (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene?
(1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene has a molecular weight of 381.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene is sourced from PubChem (CID 40573607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).