1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone

C23H25NO6 — CID 11732364

IUPAC1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
SMILESCC(=O)N1CO[C@H]2[C@@H]3OC(c4ccccc4)OC[C@H]3O[C@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C23H25NO6/c1-15(25)24-14-28-21-19(24)23(26-12-16-8-4-2-5-9-16)29-18-13-27-22(30-20(18)21)17-10-6-3-7-11-17/h2-11,18-23H,12-14H2,1H3/t18-,19-,20-,21-,22?,23+/m1/s1
InChIKeyYJMPJENMLYUKSG-UWPRFDSFSA-N
MW411.45 g/mol
LogP2.62
Rot. Bonds4

About 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone

1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone (PubChem CID 11732364) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
PubChem CID11732364
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
SMILESCC(=O)N1CO[C@H]2[C@@H]3OC(c4ccccc4)OC[C@H]3O[C@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C23H25NO6/c1-15(25)24-14-28-21-19(24)23(26-12-16-8-4-2-5-9-16)29-18-13-27-22(30-20(18)21)17-10-6-3-7-11-17/h2-11,18-23H,12-14H2,1H3/t18-,19-,20-,21-,22?,23+/m1/s1
InChIKeyYJMPJENMLYUKSG-UWPRFDSFSA-N
XLogP2.62
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone with MolForge

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Related Compounds

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CID 3123213
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CID 389365
beta-D-Glucopyranoside, 2-propenyl 2-(acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-
CID 13968148
Mls002693953
CID 253121
Benzyl 2-Acetamido-2-deoxy-4,6-O-isopropylidene-D-galactopyranoside
CID 314465
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
Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
N-[(1R)-1-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 134831716
Methyl 2-acetamido-4,6-O-benzylidene-2-deoxy-a-D-glucopyranoside
CID 13384679
Allyl 2-acetamido-4,6-O-benzylidene-2-deoxy-b-D-glucopyranoside
CID 11783040
Allyl 2-(Acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-beta-D-glucopyranoside
CID 46780117

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
The IUPAC name of 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone (CID 11732364) is 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone is CC(=O)N1CO[C@H]2[C@@H]3OC(c4ccccc4)OC[C@H]3O[C@H](OCc3ccccc3)[C@@H]21.
What is the InChIKey of 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
The InChIKey is YJMPJENMLYUKSG-UWPRFDSFSA-N. The full InChI is InChI=1S/C23H25NO6/c1-15(25)24-14-28-21-19(24)23(26-12-16-8-4-2-5-9-16)29-18-13-27-22(30-20(18)21)17-10-6-3-7-11-17/h2-11,18-23H,12-14H2,1H3/t18-,19-,20-,21-,22?,23+/m1/s1.
What are the key properties of 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone?
1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone has a molecular weight of 411.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,6R,7S,9R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone is sourced from PubChem (CID 11732364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).