2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine

C27H46N2O6 — CID 102193452

IUPAC2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine
SMILESCCCCCCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCCN)[C@H]1OCCN
InChIInChI=1S/C27H46N2O6/c1-2-3-4-5-6-7-8-12-17-32-27-25(31-19-16-29)24(30-18-15-28)23-22(34-27)20-33-26(35-23)21-13-10-9-11-14-21/h9-11,13-14,22-27H,2-8,12,15-20,28-29H2,1H3/t22-,23+,24+,25-,26?,27-/m1/s1
InChIKeyVVIXGTHDBDSUGP-NJTTWMPNSA-N
MW494.67 g/mol
LogP3.67
Rot. Bonds17

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

2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine (PubChem CID 102193452) has the molecular formula C27H46N2O6 and a molecular weight of 494.67 g/mol. Its IUPAC name is 2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine.

Molecular Properties

Compound Name2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine
PubChem CID102193452
Molecular FormulaC27H46N2O6
Molecular Weight494.67 g/mol
Exact Mass494.34
IUPAC Name2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine
SMILESCCCCCCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCCN)[C@H]1OCCN
InChIInChI=1S/C27H46N2O6/c1-2-3-4-5-6-7-8-12-17-32-27-25(31-19-16-29)24(30-18-15-28)23-22(34-27)20-33-26(35-23)21-13-10-9-11-14-21/h9-11,13-14,22-27H,2-8,12,15-20,28-29H2,1H3/t22-,23+,24+,25-,26?,27-/m1/s1
InChIKeyVVIXGTHDBDSUGP-NJTTWMPNSA-N
XLogP3.67
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

N-[2-[[(4aR,6R,7R,8S,8aR)-7-[2-[(2-chloroacetyl)amino]ethoxy]-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethyl]-2-chloroacetamide
CID 102193460
N-[(2S,4aS,6R,7R,8S,8aR)-6-hexadecoxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 95371837
(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
(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
[(6R,8S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 2,2,2-trichloroethanimidate
CID 129142274
(2R,4aR,6R,7R,8S,8aR)-6-pent-4-enoxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10255996
(6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 122483652
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
benzyl N-[6-[[(4aR,6R,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyl]-N-benzylcarbamate
CID 10985588
(2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
CID 90287533
(4aR,6R,8aS)-6-octoxy-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 102020103
[(4aR,6R,7R,8S,8aS)-6-(2,3-dihexadecoxypropoxy)-2-phenyl-7-sulfooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] hydrogen sulfate
CID 11083559

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine?
The IUPAC name of 2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine (CID 102193452) is 2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine.
What is the SMILES notation for 2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine?
The canonical SMILES for 2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine is CCCCCCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OCCN)[C@H]1OCCN.
What is the InChIKey of 2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine?
The InChIKey is VVIXGTHDBDSUGP-NJTTWMPNSA-N. The full InChI is InChI=1S/C27H46N2O6/c1-2-3-4-5-6-7-8-12-17-32-27-25(31-19-16-29)24(30-18-15-28)23-22(34-27)20-33-26(35-23)21-13-10-9-11-14-21/h9-11,13-14,22-27H,2-8,12,15-20,28-29H2,1H3/t22-,23+,24+,25-,26?,27-/m1/s1.
What are the key properties of 2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine?
2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine has a molecular weight of 494.67 g/mol, XLogP of 3.67, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,6R,7R,8S,8aS)-7-(2-aminoethoxy)-6-decoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]ethanamine is sourced from PubChem (CID 102193452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).