(1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane

C24H27NO5 — CID 134881896

IUPAC(1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane
SMILESc1ccc(CO[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]3OC4CCCN4C23)cc1
InChIInChI=1S/C24H27NO5/c1-3-8-16(9-4-1)14-26-24-20-22(29-19-12-7-13-25(19)20)21-18(28-24)15-27-23(30-21)17-10-5-2-6-11-17/h1-6,8-11,18-24H,7,12-15H2/t18-,19?,20?,21-,22+,23-,24-/m1/s1
InChIKeyWBFIEQMIZVOQKV-BFGGTZDISA-N
MW409.48 g/mol
LogP3.23
Rot. Bonds4

About (1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane

(1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane (PubChem CID 134881896) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane.

Molecular Properties

Compound Name(1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane
PubChem CID134881896
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane
SMILESc1ccc(CO[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]3OC4CCCN4C23)cc1
InChIInChI=1S/C24H27NO5/c1-3-8-16(9-4-1)14-26-24-20-22(29-19-12-7-13-25(19)20)21-18(28-24)15-27-23(30-21)17-10-5-2-6-11-17/h1-6,8-11,18-24H,7,12-15H2/t18-,19?,20?,21-,22+,23-,24-/m1/s1
InChIKeyWBFIEQMIZVOQKV-BFGGTZDISA-N
XLogP3.23
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane with MolForge

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Related Compounds

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CID 10579013
(2R,4As,5as,8R,9ar,9br)-perhydro-2,8-diphenyl-2H,5H,8H-bis-[1,3]dioxino[5,4-b:4',5'-d]-pyrrol
CID 556789
(1R,2R,3S,8R,10R,11S,12R)-3-[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
CID 10626933
[(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
(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
(1S,2R,6S,7S,9R,12R)-5-hydroxy-7-methoxy-12-phenyl-8,11,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecane
CID 101369194
(3S,7R,8S,9R)-5,5-dimethyl-8-phenylmethoxy-4,6,12-trioxa-1-azatricyclo[7.4.0.03,7]tridecane
CID 101415095
1-[(1R,7R)-4,4-dioxo-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-4lambda6-thia-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]ethanone
CID 134841204
(2R,4aR,6R,8S,8aS)-7-[(2R)-2-methylpyrrolidin-1-yl]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 134926767
[(4S,7S)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 135019016
[(7aR)-3-acetyl-7-acetyloxy-4-[[(6S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 135019111
benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 90661902

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane?
The IUPAC name of (1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane (CID 134881896) is (1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane.
What is the SMILES notation for (1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane?
The canonical SMILES for (1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane is c1ccc(CO[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]3OC4CCCN4C23)cc1.
What is the InChIKey of (1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane?
The InChIKey is WBFIEQMIZVOQKV-BFGGTZDISA-N. The full InChI is InChI=1S/C24H27NO5/c1-3-8-16(9-4-1)14-26-24-20-22(29-19-12-7-13-25(19)20)21-18(28-24)15-27-23(30-21)17-10-5-2-6-11-17/h1-6,8-11,18-24H,7,12-15H2/t18-,19?,20?,21-,22+,23-,24-/m1/s1.
What are the key properties of (1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane?
(1S,2S,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane has a molecular weight of 409.48 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,4R,7R,9R)-4-phenyl-9-phenylmethoxy-3,5,8,16-tetraoxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadecane is sourced from PubChem (CID 134881896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).