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

C56H62N2O10 — CID 139190524

IUPAC(2R,4aR,6R,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.CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/2C28H31NO5/c2*1-31-28-24(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*2-16,23-28,30H,17-19H2,1H3/t2*23-,24-,25-,26-,27-,28-/m11/s1
InChIKeyVDBMVDCEIOPOBT-XAUOKQLTSA-N
MW923.12 g/mol
LogP7.81
Rot. Bonds14

About (2R,4aR,6R,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,6R,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 139190524) has the molecular formula C56H62N2O10 and a molecular weight of 923.12 g/mol. Its IUPAC name is (2R,4aR,6R,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,6R,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 CID139190524
Molecular FormulaC56H62N2O10
Molecular Weight923.12 g/mol
Exact Mass922.44
IUPAC Name(2R,4aR,6R,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.CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/2C28H31NO5/c2*1-31-28-24(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*2-16,23-28,30H,17-19H2,1H3/t2*23-,24-,25-,26-,27-,28-/m11/s1
InChIKeyVDBMVDCEIOPOBT-XAUOKQLTSA-N
XLogP7.81
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.12
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2R,4aR,6R,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
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(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
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methyl 2-N,N-dibenzylamino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
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(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
(2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine
CID 10677610
(2R,4aR,6S,7S,8S,8aS)-7-[(3S,4S)-3,4-diphenylpyrrolidin-1-yl]-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11005431
(1R,2R,7S,9S)-8-[[2-[[2-[[(1R,2R,7S,9S)-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecan-8-yl]methyl]phenyl]diselanyl]phenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 11815058

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,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,6R,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 139190524) is (2R,4aR,6R,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,6R,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,6R,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.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,6R,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 VDBMVDCEIOPOBT-XAUOKQLTSA-N. The full InChI is InChI=1S/2C28H31NO5/c2*1-31-28-24(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*2-16,23-28,30H,17-19H2,1H3/t2*23-,24-,25-,26-,27-,28-/m11/s1.
What are the key properties of (2R,4aR,6R,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,6R,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 923.12 g/mol, XLogP of 7.81, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,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 139190524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).