[(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate

C18H20N2O8 — CID 137294211

IUPAC[(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate
SMILESCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OC(C)=O)C1OC(=O)C=[N+]=[N-]
InChIInChI=1S/C18H20N2O8/c1-10(21)25-15-14-12(9-24-17(28-14)11-6-4-3-5-7-11)26-18(23-2)16(15)27-13(22)8-20-19/h3-8,12,14-18H,9H2,1-2H3/t12?,14-,15?,16?,17?,18+/m1/s1
InChIKeyJTAKCYDPKLGSLZ-LUPCHDLESA-N
MW392.36 g/mol
LogP0.62
Rot. Bonds5

About [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate

[(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate (PubChem CID 137294211) has the molecular formula C18H20N2O8 and a molecular weight of 392.36 g/mol. Its IUPAC name is [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate.

Molecular Properties

Compound Name[(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate
PubChem CID137294211
Molecular FormulaC18H20N2O8
Molecular Weight392.36 g/mol
Exact Mass392.12
IUPAC Name[(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate
SMILESCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OC(C)=O)C1OC(=O)C=[N+]=[N-]
InChIInChI=1S/C18H20N2O8/c1-10(21)25-15-14-12(9-24-17(28-14)11-6-4-3-5-7-11)26-18(23-2)16(15)27-13(22)8-20-19/h3-8,12,14-18H,9H2,1-2H3/t12?,14-,15?,16?,17?,18+/m1/s1
InChIKeyJTAKCYDPKLGSLZ-LUPCHDLESA-N
XLogP0.62
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 50.62
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 [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate 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
Benzyl 2,3,4,6-Tetra-O-acetyl-beta-D-Glucopyranoside
CID 2728829
Benzyl 2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside
CID 3797448
[(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
1,2,4,6-tetra-O-acetyl-3-O-benzyl-beta-D-glucopyranose
CID 11112949
(7-Acetyloxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 14033843
[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

Frequently Asked Questions

What is the IUPAC name of [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate?
The IUPAC name of [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate (CID 137294211) is [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate.
What is the SMILES notation for [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate?
The canonical SMILES for [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate is CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(OC(C)=O)C1OC(=O)C=[N+]=[N-].
What is the InChIKey of [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate?
The InChIKey is JTAKCYDPKLGSLZ-LUPCHDLESA-N. The full InChI is InChI=1S/C18H20N2O8/c1-10(21)25-15-14-12(9-24-17(28-14)11-6-4-3-5-7-11)26-18(23-2)16(15)27-13(22)8-20-19/h3-8,12,14-18H,9H2,1-2H3/t12?,14-,15?,16?,17?,18+/m1/s1.
What are the key properties of [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate?
[(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate has a molecular weight of 392.36 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8aR)-8-acetyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate is sourced from PubChem (CID 137294211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).