(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine

C26H33NO6S — CID 11799181

IUPAC(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccccc2)[C@H]1NC1CCCCC1
InChIInChI=1S/C26H33NO6S/c1-30-26-22(27-19-13-7-3-8-14-19)24(34(28,29)20-15-9-4-10-16-20)23-21(32-26)17-31-25(33-23)18-11-5-2-6-12-18/h2,4-6,9-12,15-16,19,21-27H,3,7-8,13-14,17H2,1H3/t21-,22-,23-,24-,25-,26+/m1/s1
InChIKeyDQZPRUSGUBZXOY-JVIQZWCRSA-N
MW487.62 g/mol
LogP3.61
Rot. Bonds6

About (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine

(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (PubChem CID 11799181) has the molecular formula C26H33NO6S and a molecular weight of 487.62 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine.

Molecular Properties

Compound Name(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
PubChem CID11799181
Molecular FormulaC26H33NO6S
Molecular Weight487.62 g/mol
Exact Mass487.20
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccccc2)[C@H]1NC1CCCCC1
InChIInChI=1S/C26H33NO6S/c1-30-26-22(27-19-13-7-3-8-14-19)24(34(28,29)20-15-9-4-10-16-20)23-21(32-26)17-31-25(33-23)18-11-5-2-6-12-18/h2,4-6,9-12,15-16,19,21-27H,3,7-8,13-14,17H2,1H3/t21-,22-,23-,24-,25-,26+/m1/s1
InChIKeyDQZPRUSGUBZXOY-JVIQZWCRSA-N
XLogP3.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The IUPAC name of (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (CID 11799181) is (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine.
What is the SMILES notation for (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The canonical SMILES for (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccccc2)[C@H]1NC1CCCCC1.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The InChIKey is DQZPRUSGUBZXOY-JVIQZWCRSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-30-26-22(27-19-13-7-3-8-14-19)24(34(28,29)20-15-9-4-10-16-20)23-21(32-26)17-31-25(33-23)18-11-5-2-6-12-18/h2,4-6,9-12,15-16,19,21-27H,3,7-8,13-14,17H2,1H3/t21-,22-,23-,24-,25-,26+/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine has a molecular weight of 487.62 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-cyclohexyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine is sourced from PubChem (CID 11799181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).