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

C30H29NO7 — CID 11752650

IUPAC[(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone
SMILESO=C([C@H]1O[C@@H]1c1ccccc1)N1CO[C@@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C30H29NO7/c32-28(27-24(37-27)20-12-6-2-7-13-20)31-18-35-26-23(31)30(33-16-19-10-4-1-5-11-19)36-22-17-34-29(38-25(22)26)21-14-8-3-9-15-21/h1-15,22-27,29-30H,16-18H2/t22-,23-,24-,25-,26+,27+,29-,30-/m1/s1
InChIKeyBDDMWLRIECUREM-ZBFVXPPOSA-N
MW515.56 g/mol
LogP3.74
Rot. Bonds6

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

[(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone (PubChem CID 11752650) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is [(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone
PubChem CID11752650
Molecular FormulaC30H29NO7
Molecular Weight515.56 g/mol
Exact Mass515.19
IUPAC Name[(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone
SMILESO=C([C@H]1O[C@@H]1c1ccccc1)N1CO[C@@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C30H29NO7/c32-28(27-24(37-27)20-12-6-2-7-13-20)31-18-35-26-23(31)30(33-16-19-10-4-1-5-11-19)36-22-17-34-29(38-25(22)26)21-14-8-3-9-15-21/h1-15,22-27,29-30H,16-18H2/t22-,23-,24-,25-,26+,27+,29-,30-/m1/s1
InChIKeyBDDMWLRIECUREM-ZBFVXPPOSA-N
XLogP3.74
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

(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
[(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate
CID 10533619
(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
2-[(6R,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 46780711
2-[(2S,4aR,6R,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 95709871
(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,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
(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
N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
[(4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone?
The IUPAC name of [(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone (CID 11752650) is [(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone.
What is the SMILES notation for [(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone?
The canonical SMILES for [(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone is O=C([C@H]1O[C@@H]1c1ccccc1)N1CO[C@@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OCc3ccccc3)[C@@H]21.
What is the InChIKey of [(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone?
The InChIKey is BDDMWLRIECUREM-ZBFVXPPOSA-N. The full InChI is InChI=1S/C30H29NO7/c32-28(27-24(37-27)20-12-6-2-7-13-20)31-18-35-26-23(31)30(33-16-19-10-4-1-5-11-19)36-22-17-34-29(38-25(22)26)21-14-8-3-9-15-21/h1-15,22-27,29-30H,16-18H2/t22-,23-,24-,25-,26+,27+,29-,30-/m1/s1.
What are the key properties of [(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone?
[(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone has a molecular weight of 515.56 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-phenyloxiran-2-yl]-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]methanone is sourced from PubChem (CID 11752650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).