1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone

C22H23NO8S — CID 134841204

IUPAC1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
SMILESCC(=O)N1C2C(OS1(=O)=O)[C@@H]1OC(c3ccccc3)OCC1O[C@H]2OCc1ccccc1
InChIInChI=1S/C22H23NO8S/c1-14(24)23-18-20(31-32(23,25)26)19-17(13-28-21(30-19)16-10-6-3-7-11-16)29-22(18)27-12-15-8-4-2-5-9-15/h2-11,17-22H,12-13H2,1H3/t17?,18?,19-,20?,21?,22-/m1/s1
InChIKeyWCLQFTAJSSMLRA-UCUDVLTHSA-N
MW461.49 g/mol
LogP1.90
Rot. Bonds4

About 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone

1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone (PubChem CID 134841204) has the molecular formula C22H23NO8S and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
PubChem CID134841204
Molecular FormulaC22H23NO8S
Molecular Weight461.49 g/mol
Exact Mass461.11
IUPAC Name1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
SMILESCC(=O)N1C2C(OS1(=O)=O)[C@@H]1OC(c3ccccc3)OCC1O[C@H]2OCc1ccccc1
InChIInChI=1S/C22H23NO8S/c1-14(24)23-18-20(31-32(23,25)26)19-17(13-28-21(30-19)16-10-6-3-7-11-16)29-22(18)27-12-15-8-4-2-5-9-15/h2-11,17-22H,12-13H2,1H3/t17?,18?,19-,20?,21?,22-/m1/s1
InChIKeyWCLQFTAJSSMLRA-UCUDVLTHSA-N
XLogP1.90
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone with MolForge

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Related Compounds

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CID 389365
N-(8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4678521
N-((4aR,6S,7R,8R,8aS)-6-(Benzyloxy)-8-hydroxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 2735220
Bn(-3)[Mes(-4)][Bn(-6)]GlcNAc(a)-O-Bn
CID 14260501
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 11181717
(3aR,4R,6R,7S,7aR)-7-[[(2R,4aR,6R,7R,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetyl-6-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 11262950
N-[(2R,4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11582991
Benzyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy]propanoate
CID 14153053
[5-Acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
CID 14260500
(1R,2R,6S,9R,12S)-3-methyl-12-phenyl-5,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,6]tridecan-4-one
CID 16202483
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 24777481
Benzyl 2-Acetamido-2-deoxy-4,6-O-benzylidene-alpha-D-galactopyranoside
CID 46780676

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
The IUPAC name of 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone (CID 134841204) is 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone.
What is the SMILES notation for 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
The canonical SMILES for 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone is CC(=O)N1C2C(OS1(=O)=O)[C@@H]1OC(c3ccccc3)OCC1O[C@H]2OCc1ccccc1.
What is the InChIKey of 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
The InChIKey is WCLQFTAJSSMLRA-UCUDVLTHSA-N. The full InChI is InChI=1S/C22H23NO8S/c1-14(24)23-18-20(31-32(23,25)26)19-17(13-28-21(30-19)16-10-6-3-7-11-16)29-22(18)27-12-15-8-4-2-5-9-15/h2-11,17-22H,12-13H2,1H3/t17?,18?,19-,20?,21?,22-/m1/s1.
What are the key properties of 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone has a molecular weight of 461.49 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4λ6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone is sourced from PubChem (CID 134841204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).