(3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

C17H25NO5S — CID 124808067

IUPAC(3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCOC[C@]12CCO[C@H]1CCN(S(=O)(=O)c1ccc(C)cc1OC)C2
InChIInChI=1S/C17H25NO5S/c1-13-4-5-15(14(10-13)22-3)24(19,20)18-8-6-16-17(11-18,12-21-2)7-9-23-16/h4-5,10,16H,6-9,11-12H2,1-3H3/t16-,17+/m0/s1
InChIKeyKZCXVCXFVKQNPG-DLBZAZTESA-N
MW355.46 g/mol
LogP1.82
Rot. Bonds5

About (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine

(3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (PubChem CID 124808067) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
PubChem CID124808067
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
SMILESCOC[C@]12CCO[C@H]1CCN(S(=O)(=O)c1ccc(C)cc1OC)C2
InChIInChI=1S/C17H25NO5S/c1-13-4-5-15(14(10-13)22-3)24(19,20)18-8-6-16-17(11-18,12-21-2)7-9-23-16/h4-5,10,16H,6-9,11-12H2,1-3H3/t16-,17+/m0/s1
InChIKeyKZCXVCXFVKQNPG-DLBZAZTESA-N
XLogP1.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine with MolForge

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Related Compounds

(4aR,8aR)-6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363157
6-(2-chlorophenyl)sulfonyl-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131644998
(4R,5S)-4-methoxy-7-(2-methoxy-4-methylphenyl)sulfonyl-7-azaspiro[4.5]decane
CID 135108128
4-(2-methoxyethyl)-8-(2-methoxy-4-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 133140359
1-(2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 39730617
(3R,4S)-1-(2-methoxy-4-methylphenyl)sulfonyl-3,4-dimethylpiperidin-4-ol
CID 72905567
(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol
CID 131898784
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 131660294
1'-(2-methoxy-4-methylphenyl)sulfonylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 135110541
(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
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The IUPAC name of (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine (CID 124808067) is (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine.
What is the SMILES notation for (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The canonical SMILES for (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is COC[C@]12CCO[C@H]1CCN(S(=O)(=O)c1ccc(C)cc1OC)C2.
What is the InChIKey of (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
The InChIKey is KZCXVCXFVKQNPG-DLBZAZTESA-N. The full InChI is InChI=1S/C17H25NO5S/c1-13-4-5-15(14(10-13)22-3)24(19,20)18-8-6-16-17(11-18,12-21-2)7-9-23-16/h4-5,10,16H,6-9,11-12H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine?
(3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine has a molecular weight of 355.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3a-(methoxymethyl)-5-(2-methoxy-4-methylphenyl)sulfonyl-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine is sourced from PubChem (CID 124808067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).