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

C27H35NO6S — CID 44632447

IUPAC(2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)[C@H]1NC1CCCCC1
InChIInChI=1S/C27H35NO6S/c1-18-13-15-21(16-14-18)35(29,30)25-23(28-20-11-7-4-8-12-20)27(31-2)33-22-17-32-26(34-24(22)25)19-9-5-3-6-10-19/h3,5-6,9-10,13-16,20,22-28H,4,7-8,11-12,17H2,1-2H3/t22-,23-,24-,25-,26-,27+/m1/s1
InChIKeyUHNDTYFPROEQCF-XXVOEFFYSA-N
MW501.65 g/mol
LogP3.91
Rot. Bonds6

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

(2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (PubChem CID 44632447) has the molecular formula C27H35NO6S and a molecular weight of 501.65 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-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)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
PubChem CID44632447
Molecular FormulaC27H35NO6S
Molecular Weight501.65 g/mol
Exact Mass501.22
IUPAC Name(2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)[C@H]1NC1CCCCC1
InChIInChI=1S/C27H35NO6S/c1-18-13-15-21(16-14-18)35(29,30)25-23(28-20-11-7-4-8-12-20)27(31-2)33-22-17-32-26(34-24(22)25)19-9-5-3-6-10-19/h3,5-6,9-10,13-16,20,22-28H,4,7-8,11-12,17H2,1-2H3/t22-,23-,24-,25-,26-,27+/m1/s1
InChIKeyUHNDTYFPROEQCF-XXVOEFFYSA-N
XLogP3.91
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-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,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
(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
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CID 168307734
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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
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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-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)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (CID 44632447) is (2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-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)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-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)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)[C@H]1NC1CCCCC1.
What is the InChIKey of (2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The InChIKey is UHNDTYFPROEQCF-XXVOEFFYSA-N. The full InChI is InChI=1S/C27H35NO6S/c1-18-13-15-21(16-14-18)35(29,30)25-23(28-20-11-7-4-8-12-20)27(31-2)33-22-17-32-26(34-24(22)25)19-9-5-3-6-10-19/h3,5-6,9-10,13-16,20,22-28H,4,7-8,11-12,17H2,1-2H3/t22-,23-,24-,25-,26-,27+/m1/s1.
What are the key properties of (2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
(2R,4aR,6S,7S,8R,8aR)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine has a molecular weight of 501.65 g/mol, XLogP of 3.91, 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)-N-cyclohexyl-6-methoxy-8-(4-methylphenyl)sulfonyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine is sourced from PubChem (CID 44632447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).