(3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine

C16H23NO5S — CID 97486326

IUPAC(3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
SMILESCOc1cc(C)ccc1S(=O)(=O)N1CC[C@H](OC)[C@H]2OCC[C@@H]21
InChIInChI=1S/C16H23NO5S/c1-11-4-5-15(14(10-11)21-3)23(18,19)17-8-6-13(20-2)16-12(17)7-9-22-16/h4-5,10,12-13,16H,6-9H2,1-3H3/t12-,13-,16-/m0/s1
InChIKeyYJHUEWAQLWSTLN-XEZPLFJOSA-N
MW341.43 g/mol
LogP1.57
Rot. Bonds4

About (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine

(3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine (PubChem CID 97486326) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine.

Molecular Properties

Compound Name(3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
PubChem CID97486326
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine
SMILESCOc1cc(C)ccc1S(=O)(=O)N1CC[C@H](OC)[C@H]2OCC[C@@H]21
InChIInChI=1S/C16H23NO5S/c1-11-4-5-15(14(10-11)21-3)23(18,19)17-8-6-13(20-2)16-12(17)7-9-22-16/h4-5,10,12-13,16H,6-9H2,1-3H3/t12-,13-,16-/m0/s1
InChIKeyYJHUEWAQLWSTLN-XEZPLFJOSA-N
XLogP1.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine with MolForge

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Related Compounds

(4R,5S)-4-methoxy-7-(2-methoxy-4-methylphenyl)sulfonyl-7-azaspiro[4.5]decane
CID 135108128
2-methoxy-4-methyl-1-methylsulfonylbenzene
CID 23546847
1-(2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 39730617
(3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124808067
1-[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 97485402
(3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597628
(4aS,7R,7aR)-4-cyclopropylsulfonyl-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380481
4-(2-methoxyethyl)-8-(2-methoxy-4-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 133140359
(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol
CID 131898784
2-methoxy-4-methylbenzenesulfonyl fluoride
CID 141209179
4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314590
(3R,4S)-1-(2-methoxy-4-methylphenyl)sulfonyl-3,4-dimethylpiperidin-4-ol
CID 72905567

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine?
The IUPAC name of (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine (CID 97486326) is (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine.
What is the SMILES notation for (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine?
The canonical SMILES for (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine is COc1cc(C)ccc1S(=O)(=O)N1CC[C@H](OC)[C@H]2OCC[C@@H]21.
What is the InChIKey of (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine?
The InChIKey is YJHUEWAQLWSTLN-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-11-4-5-15(14(10-11)21-3)23(18,19)17-8-6-13(20-2)16-12(17)7-9-22-16/h4-5,10,12-13,16H,6-9H2,1-3H3/t12-,13-,16-/m0/s1.
What are the key properties of (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine?
(3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine has a molecular weight of 341.43 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-7-methoxy-4-(2-methoxy-4-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine is sourced from PubChem (CID 97486326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).