(2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C21H23NO7 — CID 134930695

IUPAC(2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]([N+](=O)[O-])[C@H]1OCc1ccccc1
InChIInChI=1S/C21H23NO7/c1-25-21-19(26-12-14-8-4-2-5-9-14)17(22(23)24)18-16(28-21)13-27-20(29-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16-,17+,18-,19-,20-,21-/m1/s1
InChIKeyHPVDYGSKELHJHX-KXXIFBCNSA-N
MW401.42 g/mol
LogP2.70
Rot. Bonds6

About (2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 134930695) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID134930695
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name(2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]([N+](=O)[O-])[C@H]1OCc1ccccc1
InChIInChI=1S/C21H23NO7/c1-25-21-19(26-12-14-8-4-2-5-9-14)17(22(23)24)18-16(28-21)13-27-20(29-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16-,17+,18-,19-,20-,21-/m1/s1
InChIKeyHPVDYGSKELHJHX-KXXIFBCNSA-N
XLogP2.70
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 134930695) is (2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]([N+](=O)[O-])[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is HPVDYGSKELHJHX-KXXIFBCNSA-N. The full InChI is InChI=1S/C21H23NO7/c1-25-21-19(26-12-14-8-4-2-5-9-14)17(22(23)24)18-16(28-21)13-27-20(29-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16-,17+,18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 401.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,7R,8S,8aS)-6-methoxy-8-nitro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 134930695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).