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

C20H23NO5 — CID 11256840

IUPAC(2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESO[C@@H]1CO[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1NOCc1ccccc1
InChIInChI=1S/C20H23NO5/c22-16-12-23-17-13-24-20(15-9-5-2-6-10-15)26-19(17)18(16)21-25-11-14-7-3-1-4-8-14/h1-10,16-22H,11-13H2/t16-,17-,18+,19+,20+/m1/s1
InChIKeyLBYNGBUVNSIFGC-SLHNCBLASA-N
MW357.41 g/mol
LogP1.95
Rot. Bonds5

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

(2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 11256840) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID11256840
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESO[C@@H]1CO[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1NOCc1ccccc1
InChIInChI=1S/C20H23NO5/c22-16-12-23-17-13-24-20(15-9-5-2-6-10-15)26-19(17)18(16)21-25-11-14-7-3-1-4-8-14/h1-10,16-22H,11-13H2/t16-,17-,18+,19+,20+/m1/s1
InChIKeyLBYNGBUVNSIFGC-SLHNCBLASA-N
XLogP1.95
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(2R,4aR,7S,8R,8aS)-2-methyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11403683
2-[(4aR,7S,8R,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-N-phenylmethoxyacetamide
CID 101232084
(8S,8aS)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 173382281
(4aR,6S,8S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 51055828
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 67045674
(4aR,8S,8aS)-2-phenyl-8-phenylmethoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 14332314
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 11256840) is (2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is O[C@@H]1CO[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1NOCc1ccccc1.
What is the InChIKey of (2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is LBYNGBUVNSIFGC-SLHNCBLASA-N. The full InChI is InChI=1S/C20H23NO5/c22-16-12-23-17-13-24-20(15-9-5-2-6-10-15)26-19(17)18(16)21-25-11-14-7-3-1-4-8-14/h1-10,16-22H,11-13H2/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 357.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7S,8S,8aR)-2-phenyl-8-(phenylmethoxyamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 11256840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).