(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

C21H25NO5 — CID 7909059

IUPAC(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
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NCc1ccccc1
InChIInChI=1S/C21H25NO5/c1-24-21-17(22-12-14-8-4-2-5-9-14)18(23)19-16(26-21)13-25-20(27-19)15-10-6-3-7-11-15/h2-11,16-23H,12-13H2,1H3/t16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyPWGUCEDMNQRKRV-UFOPBENGSA-N
MW371.43 g/mol
LogP1.99
Rot. Bonds5

About (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

(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 (PubChem CID 7909059) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7909059
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(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
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NCc1ccccc1
InChIInChI=1S/C21H25NO5/c1-24-21-17(22-12-14-8-4-2-5-9-14)18(23)19-16(26-21)13-25-20(27-19)15-10-6-3-7-11-15/h2-11,16-23H,12-13H2,1H3/t16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyPWGUCEDMNQRKRV-UFOPBENGSA-N
XLogP1.99
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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CID 7067537
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CID 15612534
[5-Acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 4332273
((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
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N-(5-Amino-2-benzyloxy-4-hydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide
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CID 13968148

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is PWGUCEDMNQRKRV-UFOPBENGSA-N. The full InChI is InChI=1S/C21H25NO5/c1-24-21-17(22-12-14-8-4-2-5-9-14)18(23)19-16(26-21)13-25-20(27-19)15-10-6-3-7-11-15/h2-11,16-23H,12-13H2,1H3/t16-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7909059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).