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

C21H23NO8S — CID 66561626

IUPAC(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-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](S(=O)(=O)c2ccccc2)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C21H23NO8S/c1-27-21-16(12-22(23)24)19(31(25,26)15-10-6-3-7-11-15)18-17(29-21)13-28-20(30-18)14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3/t16-,17+,18+,19+,20+,21-/m0/s1
InChIKeyNSZAFCHZCQZUKA-PZAQWVNCSA-N
MW449.48 g/mol
LogP2.21
Rot. Bonds6

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

(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 66561626) has the molecular formula C21H23NO8S and a molecular weight of 449.48 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID66561626
Molecular FormulaC21H23NO8S
Molecular Weight449.48 g/mol
Exact Mass449.11
IUPAC Name(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-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](S(=O)(=O)c2ccccc2)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C21H23NO8S/c1-27-21-16(12-22(23)24)19(31(25,26)15-10-6-3-7-11-15)18-17(29-21)13-28-20(30-18)14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3/t16-,17+,18+,19+,20+,21-/m0/s1
InChIKeyNSZAFCHZCQZUKA-PZAQWVNCSA-N
XLogP2.21
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 66561626) is (2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-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](S(=O)(=O)c2ccccc2)[C@@H]1C[N+](=O)[O-].
What is the InChIKey of (2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is NSZAFCHZCQZUKA-PZAQWVNCSA-N. The full InChI is InChI=1S/C21H23NO8S/c1-27-21-16(12-22(23)24)19(31(25,26)15-10-6-3-7-11-15)18-17(29-21)13-28-20(30-18)14-8-4-2-5-9-14/h2-11,16-21H,12-13H2,1H3/t16-,17+,18+,19+,20+,21-/m0/s1.
What are the key properties of (2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 449.48 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-7-(nitromethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 66561626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).