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

C23H24N2O7 — CID 137288274

IUPAC[(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-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(OCc2ccccc2)C1OC(=O)C=[N+]=[N-]
InChIInChI=1S/C23H24N2O7/c1-27-23-21(31-18(26)12-25-24)20(28-13-15-8-4-2-5-9-15)19-17(30-23)14-29-22(32-19)16-10-6-3-7-11-16/h2-12,17,19-23H,13-14H2,1H3/t17?,19-,20?,21?,22?,23+/m1/s1
InChIKeyMBDDWMQWLFBGBF-XMSIFOTPSA-N
MW440.45 g/mol
LogP2.27
Rot. Bonds7

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

[(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate (PubChem CID 137288274) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is [(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate.

Molecular Properties

Compound Name[(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate
PubChem CID137288274
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name[(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-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(OCc2ccccc2)C1OC(=O)C=[N+]=[N-]
InChIInChI=1S/C23H24N2O7/c1-27-23-21(31-18(26)12-25-24)20(28-13-15-8-4-2-5-9-15)19-17(30-23)14-29-22(32-19)16-10-6-3-7-11-16/h2-12,17,19-23H,13-14H2,1H3/t17?,19-,20?,21?,22?,23+/m1/s1
InChIKeyMBDDWMQWLFBGBF-XMSIFOTPSA-N
XLogP2.27
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
Uoxlcnzvjydkil-salivdarsa-
CID 21671334
D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
(2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934465
(2R,4aS,6S,7S,8R,8aS)-8-azido-7-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934720
[(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
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
Acetic acid 5'-acetoxy-2,2'-diphenyl-(4,4')bi((1,3)dioxanyl)-5-yl ester
CID 219725
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
(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 [(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate?
The IUPAC name of [(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate (CID 137288274) is [(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-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)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate?
The canonical SMILES for [(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-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(OCc2ccccc2)C1OC(=O)C=[N+]=[N-].
What is the InChIKey of [(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate?
The InChIKey is MBDDWMQWLFBGBF-XMSIFOTPSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-27-23-21(31-18(26)12-25-24)20(28-13-15-8-4-2-5-9-15)19-17(30-23)14-29-22(32-19)16-10-6-3-7-11-16/h2-12,17,19-23H,13-14H2,1H3/t17?,19-,20?,21?,22?,23+/m1/s1.
What are the key properties of [(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate?
[(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate has a molecular weight of 440.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-diazoacetate is sourced from PubChem (CID 137288274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).