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

C27H29NO6S — CID 101067777

IUPAC(4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-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]2COC(c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccccc2)[C@H]1NCc1ccccc1
InChIInChI=1S/C27H29NO6S/c1-31-27-23(28-17-19-11-5-2-6-12-19)25(35(29,30)21-15-9-4-10-16-21)24-22(33-27)18-32-26(34-24)20-13-7-3-8-14-20/h2-16,22-28H,17-18H2,1H3/t22-,23-,24-,25-,26?,27+/m1/s1
InChIKeyKFZSLTUWCJHHRX-SIUAEXTNSA-N
MW495.60 g/mol
LogP3.47
Rot. Bonds7

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

(4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (PubChem CID 101067777) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is (4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine.

Molecular Properties

Compound Name(4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
PubChem CID101067777
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name(4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-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]2COC(c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccccc2)[C@H]1NCc1ccccc1
InChIInChI=1S/C27H29NO6S/c1-31-27-23(28-17-19-11-5-2-6-12-19)25(35(29,30)21-15-9-4-10-16-21)24-22(33-27)18-32-26(34-24)20-13-7-3-8-14-20/h2-16,22-28H,17-18H2,1H3/t22-,23-,24-,25-,26?,27+/m1/s1
InChIKeyKFZSLTUWCJHHRX-SIUAEXTNSA-N
XLogP3.47
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-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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Related Compounds

(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
cHexNH(-2d)[Tos(-3d)][Bn(-5)]b-D-Araf1Me
CID 101861626
(2R,4aR,6S,7R,8R,8aS)-N-benzyl-6-methoxy-2-phenyl-8-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine
CID 102300155
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-[(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
2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate
CID 71165834
2-(benzenesulfonyl)ethyl (2S)-2-[[(2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoyl]amino]propanoate
CID 71165847
Methyl 2-(acetylamino)-3-s-benzyl-4,6-o-benzylidene-2-deoxy-3-thiohexopyranoside
CID 247916
[7-(Benzylamino)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 3359846
4-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]morpholine
CID 10600640

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The IUPAC name of (4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine (CID 101067777) is (4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-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 (4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The canonical SMILES for (4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-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]2COC(c3ccccc3)O[C@H]2[C@H](S(=O)(=O)c2ccccc2)[C@H]1NCc1ccccc1.
What is the InChIKey of (4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
The InChIKey is KFZSLTUWCJHHRX-SIUAEXTNSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-31-27-23(28-17-19-11-5-2-6-12-19)25(35(29,30)21-15-9-4-10-16-21)24-22(33-27)18-32-26(34-24)20-13-7-3-8-14-20/h2-16,22-28H,17-18H2,1H3/t22-,23-,24-,25-,26?,27+/m1/s1.
What are the key properties of (4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine?
(4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine has a molecular weight of 495.60 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-N-benzyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-amine is sourced from PubChem (CID 101067777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).