(2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C28H31NO5 — CID 11202043

IUPAC(2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H31NO5/c1-31-28-24(29(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21)25(30)26-23(33-28)19-32-27(34-26)22-15-9-4-10-16-22/h2-16,23-28,30H,17-19H2,1H3/t23-,24-,25-,26-,27-,28+/m1/s1
InChIKeyJOHRMKKXNQELBO-PYFBZWTESA-N
MW461.56 g/mol
LogP3.90
Rot. Bonds7

About (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 11202043) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID11202043
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name(2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H31NO5/c1-31-28-24(29(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21)25(30)26-23(33-28)19-32-27(34-26)22-15-9-4-10-16-22/h2-16,23-28,30H,17-19H2,1H3/t23-,24-,25-,26-,27-,28+/m1/s1
InChIKeyJOHRMKKXNQELBO-PYFBZWTESA-N
XLogP3.90
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Related Compounds

(2S,6R,7S)-2-(hydroxymethyl)-7-methoxy-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-1,4-oxazepan-6-ol
CID 21573885
N-(8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4678521
(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
N-((4aR,6S,7R,8R,8aS)-6-(Benzyloxy)-8-hydroxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 2735220
7-Amino-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 4304470
Benzyl 2-amino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
CID 11002820
(3S,4S,5R,6R,7R)-1-benzyl-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 101881806
[(2R,3S,4R,5R,6R)-1-benzyl-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methyl acetate
CID 140255140
(3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 70905899
6-[3-[(4-Fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 77950568
(3S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 144151279
(2R,4aR,6S,7R,8R,8aS)-7-(benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 7909059

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 11202043) is (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is JOHRMKKXNQELBO-PYFBZWTESA-N. The full InChI is InChI=1S/C28H31NO5/c1-31-28-24(29(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21)25(30)26-23(33-28)19-32-27(34-26)22-15-9-4-10-16-22/h2-16,23-28,30H,17-19H2,1H3/t23-,24-,25-,26-,27-,28+/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 461.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8R,8aS)-7-(dibenzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 11202043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).