(2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane

C25H32O4S2 — CID 11081041

IUPAC(2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane
SMILESCc1ccc([S@](=O)C[C@@H]2CCCC3(CCC[C@@H](C[S@@](=O)c4ccc(C)cc4)O3)O2)cc1
InChIInChI=1S/C25H32O4S2/c1-19-7-11-23(12-8-19)30(26)17-21-5-3-15-25(28-21)16-4-6-22(29-25)18-31(27)24-13-9-20(2)10-14-24/h7-14,21-22H,3-6,15-18H2,1-2H3/t21-,22-,25?,30+,31+/m0/s1
InChIKeyZFZWDLFNMJDQPO-PMRRFILUSA-N
MW460.66 g/mol
LogP5.05
Rot. Bonds6

About (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane

(2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane (PubChem CID 11081041) has the molecular formula C25H32O4S2 and a molecular weight of 460.66 g/mol. Its IUPAC name is (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane
PubChem CID11081041
Molecular FormulaC25H32O4S2
Molecular Weight460.66 g/mol
Exact Mass460.17
IUPAC Name(2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane
SMILESCc1ccc([S@](=O)C[C@@H]2CCCC3(CCC[C@@H](C[S@@](=O)c4ccc(C)cc4)O3)O2)cc1
InChIInChI=1S/C25H32O4S2/c1-19-7-11-23(12-8-19)30(26)17-21-5-3-15-25(28-21)16-4-6-22(29-25)18-31(27)24-13-9-20(2)10-14-24/h7-14,21-22H,3-6,15-18H2,1-2H3/t21-,22-,25?,30+,31+/m0/s1
InChIKeyZFZWDLFNMJDQPO-PMRRFILUSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane 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
2-Methyl-3-((4-methylphenyl)sulfinyl)-1,7-dioxaspiro[5.5]undec-2-ene
CID 386664
(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
(2R,4R,6R)-2-methoxy-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-4-ol
CID 11220252
(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11348684
2-[5-(4-Methylphenyl)sulfanyl-5-(4-methylphenyl)sulfinylpentoxy]oxane
CID 13734844
[(3S,4R,6R)-6-acetyloxy-3-[(2S,5R)-5-acetyloxy-6-methyl-4-methylsulfanylcarbonyloxy-3-phenylsulfanyloxan-2-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] acetate
CID 134844701
(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
CID 134886620
2-[(Z)-5-[(R)-(4-methylphenyl)sulfinyl]-4-phenylpent-4-enyl]oxane
CID 134932201

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane (CID 11081041) is (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane is Cc1ccc([S@](=O)C[C@@H]2CCCC3(CCC[C@@H](C[S@@](=O)c4ccc(C)cc4)O3)O2)cc1.
What is the InChIKey of (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane?
The InChIKey is ZFZWDLFNMJDQPO-PMRRFILUSA-N. The full InChI is InChI=1S/C25H32O4S2/c1-19-7-11-23(12-8-19)30(26)17-21-5-3-15-25(28-21)16-4-6-22(29-25)18-31(27)24-13-9-20(2)10-14-24/h7-14,21-22H,3-6,15-18H2,1-2H3/t21-,22-,25?,30+,31+/m0/s1.
What are the key properties of (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane?
(2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane has a molecular weight of 460.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2,8-bis[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 11081041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).