(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]

C19H26O4S — CID 11348684

IUPAC(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@@H]3CCCC[C@H]3O[C@@]23CCCCO3)cc1
InChIInChI=1S/C19H26O4S/c1-14-8-10-15(11-9-14)24(20,21)18-16-6-2-3-7-17(16)23-19(18)12-4-5-13-22-19/h8-11,16-18H,2-7,12-13H2,1H3/t16-,17-,18-,19+/m1/s1
InChIKeyGHRWEIWPVRUIOS-MKXGPGLRSA-N
MW350.48 g/mol
LogP3.62
Rot. Bonds2

About (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]

(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane] (PubChem CID 11348684) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane].

Molecular Properties

Compound Name(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
PubChem CID11348684
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@@H]3CCCC[C@H]3O[C@@]23CCCCO3)cc1
InChIInChI=1S/C19H26O4S/c1-14-8-10-15(11-9-14)24(20,21)18-16-6-2-3-7-17(16)23-19(18)12-4-5-13-22-19/h8-11,16-18H,2-7,12-13H2,1H3/t16-,17-,18-,19+/m1/s1
InChIKeyGHRWEIWPVRUIOS-MKXGPGLRSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane] with MolForge

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Related Compounds

Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
(2S,3R,3aS,7aS)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11371556
(2S,3S,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11450958
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
CID 10951812
(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998
(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
CID 134886620
(5S,6S)-5-(4-methylphenyl)sulfonyl-1,7-dioxaspiro[5.5]undecane
CID 134936612
(4aS,7R,7aS)-7-(benzenesulfonyl)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran
CID 139121020
Toluene-4-sulfonic acid, 2,2-dimethyl-4-(2-methyl-[1,3]dithian-2-ylmethyl)tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl ester
CID 583684
(2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane
CID 10935345
(2R,4S,5S)-2-methyl-4-(4-methylphenyl)sulfonyl-1,10-dioxaspiro[4.5]decane
CID 21637129

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]?
The IUPAC name of (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane] (CID 11348684) is (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane].
What is the SMILES notation for (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]?
The canonical SMILES for (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane] is Cc1ccc(S(=O)(=O)[C@@H]2[C@@H]3CCCC[C@H]3O[C@@]23CCCCO3)cc1.
What is the InChIKey of (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]?
The InChIKey is GHRWEIWPVRUIOS-MKXGPGLRSA-N. The full InChI is InChI=1S/C19H26O4S/c1-14-8-10-15(11-9-14)24(20,21)18-16-6-2-3-7-17(16)23-19(18)12-4-5-13-22-19/h8-11,16-18H,2-7,12-13H2,1H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]?
(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane] has a molecular weight of 350.48 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane] is sourced from PubChem (CID 11348684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).