[(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate

C21H26N2O8 — CID 137288277

IUPAC[(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
SMILESCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OC(=O)C(C)(C)C)C1OC(=O)C=[N+]=[N-]
InChIInChI=1S/C21H26N2O8/c1-21(2,3)20(25)31-16-15-13(11-27-18(30-15)12-8-6-5-7-9-12)28-19(26-4)17(16)29-14(24)10-23-22/h5-10,13,15-19H,11H2,1-4H3/t13?,15-,16?,17?,18?,19-/m1/s1
InChIKeyKQPBLEGDRFPHFF-DRVKVSILSA-N
MW434.45 g/mol
LogP1.64
Rot. Bonds5

About [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate

[(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate (PubChem CID 137288277) has the molecular formula C21H26N2O8 and a molecular weight of 434.45 g/mol. Its IUPAC name is [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
PubChem CID137288277
Molecular FormulaC21H26N2O8
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name[(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate
SMILESCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OC(=O)C(C)(C)C)C1OC(=O)C=[N+]=[N-]
InChIInChI=1S/C21H26N2O8/c1-21(2,3)20(25)31-16-15-13(11-27-18(30-15)12-8-6-5-7-9-12)28-19(26-4)17(16)29-14(24)10-23-22/h5-10,13,15-19H,11H2,1-4H3/t13?,15-,16?,17?,18?,19-/m1/s1
InChIKeyKQPBLEGDRFPHFF-DRVKVSILSA-N
XLogP1.64
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate
CID 16758489
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxyoxan-2-yl]methyl acetate
CID 9556104
[(2R,4aR,6S,7R,8S,8aR)-6,7-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 2825731
CID 131874801
CID 131874801
[3,4,5-Triacetyloxy-6-[(2,4-dimethyl-3-phenylmethoxypentylidene)amino]oxyoxan-2-yl]methyl acetate
CID 73324463
Xpjsqlyoobobol-wyesoltnsa-
CID 23261842
[(4aR,6S,7S,8R,8aR)-7-fluoro-2-methyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 53720052
[(2R,4aR,7S)-8,8-difluoro-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 58060794
[(2R,4aR,7S,8R)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 58060813
[(2R,4aR,7S,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 58060822
(4aR,6S,7R,8S,8aR)-6-Methoxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxine-7,8-diyl diacetate
CID 11111322

Frequently Asked Questions

What is the IUPAC name of [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate (CID 137288277) is [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate is CO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OC(=O)C(C)(C)C)C1OC(=O)C=[N+]=[N-].
What is the InChIKey of [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate?
The InChIKey is KQPBLEGDRFPHFF-DRVKVSILSA-N. The full InChI is InChI=1S/C21H26N2O8/c1-21(2,3)20(25)31-16-15-13(11-27-18(30-15)12-8-6-5-7-9-12)28-19(26-4)17(16)29-14(24)10-23-22/h5-10,13,15-19H,11H2,1-4H3/t13?,15-,16?,17?,18?,19-/m1/s1.
What are the key properties of [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate?
[(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate has a molecular weight of 434.45 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8aR)-7-(2-diazoacetyl)oxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 137288277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).