2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine

C21H33NO8 — CID 177341707

IUPAC2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine
SMILESCOC1C(OC)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1OCCOCCOCCN
InChIInChI=1S/C21H33NO8/c1-23-18-17-16(14-28-20(30-17)15-6-4-3-5-7-15)29-21(19(18)24-2)27-13-12-26-11-10-25-9-8-22/h3-7,16-21H,8-14,22H2,1-2H3/t16?,17-,18?,19?,20?,21+/m1/s1
InChIKeyVKSUNDKPMNIVIF-HVGSZJOFSA-N
MW427.49 g/mol
LogP0.86
Rot. Bonds12

About 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine (PubChem CID 177341707) has the molecular formula C21H33NO8 and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine
PubChem CID177341707
Molecular FormulaC21H33NO8
Molecular Weight427.49 g/mol
Exact Mass427.22
IUPAC Name2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine
SMILESCOC1C(OC)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1OCCOCCOCCN
InChIInChI=1S/C21H33NO8/c1-23-18-17-16(14-28-20(30-17)15-6-4-3-5-7-15)29-21(19(18)24-2)27-13-12-26-11-10-25-9-8-22/h3-7,16-21H,8-14,22H2,1-2H3/t16?,17-,18?,19?,20?,21+/m1/s1
InChIKeyVKSUNDKPMNIVIF-HVGSZJOFSA-N
XLogP0.86
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine with MolForge

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Related Compounds

Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
3-Amino-4-methoxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 238131
5-((2R,3R,4S,5R,6R)-3,4,5-Tris-benzyloxy-6-methoxy-tetrahydro-pyran-2-ylmethoxy)-pentylamine
CID 10325243
(2R,4aR,6S,7S,8R,8aR)-6-allyl-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954357
5-[[(2S,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 9980863
(4R,4aS,8aR)-4-(dimethoxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588456
6-Methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
CID 326201
[(2R,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate
CID 127025869
[(2S,4aR,6R,7R,8S,8aR)-7-hydroxy-6-(hydroxymethyl)-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl] (2R)-2-amino-3-methylbutanoate
CID 127028044
6,7,8-Trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 302240
(2R,4aR,6S,7S,8S,8aS)-8-azido-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21586038
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine (CID 177341707) is 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine is COC1C(OC)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1OCCOCCOCCN.
What is the InChIKey of 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine?
The InChIKey is VKSUNDKPMNIVIF-HVGSZJOFSA-N. The full InChI is InChI=1S/C21H33NO8/c1-23-18-17-16(14-28-20(30-17)15-6-4-3-5-7-15)29-21(19(18)24-2)27-13-12-26-11-10-25-9-8-22/h3-7,16-21H,8-14,22H2,1-2H3/t16?,17-,18?,19?,20?,21+/m1/s1.
What are the key properties of 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine has a molecular weight of 427.49 g/mol, XLogP of 0.86, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 177341707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).