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

C24H31NO6S — CID 10600096

IUPAC(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-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]1NCC(C)C
InChIInChI=1S/C24H31NO6S/c1-16(2)14-25-20-22(32(26,27)18-12-8-5-9-13-18)21-19(30-24(20)28-3)15-29-23(31-21)17-10-6-4-7-11-17/h4-13,16,19-25H,14-15H2,1-3H3/t19-,20-,21-,22-,23-,24+/m1/s1
InChIKeyFZAHDGWIFVQOOR-QALHXSLCSA-N
MW461.58 g/mol
LogP2.93
Rot. Bonds7

About (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-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)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (PubChem CID 10600096) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-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)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
PubChem CID10600096
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-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]1NCC(C)C
InChIInChI=1S/C24H31NO6S/c1-16(2)14-25-20-22(32(26,27)18-12-8-5-9-13-18)21-19(30-24(20)28-3)15-29-23(31-21)17-10-6-4-7-11-17/h4-13,16,19-25H,14-15H2,1-3H3/t19-,20-,21-,22-,23-,24+/m1/s1
InChIKeyFZAHDGWIFVQOOR-QALHXSLCSA-N
XLogP2.93
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4aR,6S,7R,8R,8aR)-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 169955596
(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 11798243
cHexNH(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 101861626
(1R,2R,4R,7R,9R,10R)-11-butyl-9-methoxy-4-phenyl-3,5,8-trioxa-14lambda6-thia-11-azatricyclo[8.4.0.02,7]tetradecane 14,14-dioxide
CID 139200073
methyl N-[(6S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 162412362
Methyl 2-N-Benzylamino-2,3-dideoxy-4,6-O-(phenyl methylene)-3-C-phenylsulfonyl a\-D-glucopyranoside
CID 168307734
Methyl 2-N-Benzylamino-2,3-dideoxy-4,6-O-(phenyl methylene)-3-C-phenylsulfonyl b\-D-glucopyranoside
CID 168307735
N-[6-(4-fluorophenyl)sulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 18888058
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
CID 102223968
phenyl 2-(acetylamino)-4,6-O-benzylidene-2-deoxy-1-thiohexopyranoside
CID 11838981
N-[(6S,8R)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 134814350
(2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
CID 134814351

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-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)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (CID 10600096) is (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-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)-6-methoxy-N-(2-methylpropyl)-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)-6-methoxy-N-(2-methylpropyl)-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]1NCC(C)C.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The InChIKey is FZAHDGWIFVQOOR-QALHXSLCSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-16(2)14-25-20-22(32(26,27)18-12-8-5-9-13-18)21-19(30-24(20)28-3)15-29-23(31-21)17-10-6-4-7-11-17/h4-13,16,19-25H,14-15H2,1-3H3/t19-,20-,21-,22-,23-,24+/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-N-(2-methylpropyl)-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)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine has a molecular weight of 461.58 g/mol, XLogP of 2.93, 7 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)-6-methoxy-N-(2-methylpropyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine is sourced from PubChem (CID 10600096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).