(2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione

C26H30O4S2 — CID 10457447

IUPAC(2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione
SMILESCC1(C)CC(=O)C2(C[C@H](CSc3ccccc3)[C@H](CS(=O)(=O)c3ccccc3)C2)C(=O)C1
InChIInChI=1S/C26H30O4S2/c1-25(2)15-23(27)26(24(28)16-25)13-19(17-31-21-9-5-3-6-10-21)20(14-26)18-32(29,30)22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3/t19-,20+/m1/s1
InChIKeyXUIZYCMVGWPLCI-UXHICEINSA-N
MW470.66 g/mol
LogP5.22
Rot. Bonds6

About (2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione

(2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione (PubChem CID 10457447) has the molecular formula C26H30O4S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione.

Molecular Properties

Compound Name(2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione
PubChem CID10457447
Molecular FormulaC26H30O4S2
Molecular Weight470.66 g/mol
Exact Mass470.16
IUPAC Name(2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione
SMILESCC1(C)CC(=O)C2(C[C@H](CSc3ccccc3)[C@H](CS(=O)(=O)c3ccccc3)C2)C(=O)C1
InChIInChI=1S/C26H30O4S2/c1-25(2)15-23(27)26(24(28)16-25)13-19(17-31-21-9-5-3-6-10-21)20(14-26)18-32(29,30)22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3/t19-,20+/m1/s1
InChIKeyXUIZYCMVGWPLCI-UXHICEINSA-N
XLogP5.22
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione?
The IUPAC name of (2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione (CID 10457447) is (2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione.
What is the SMILES notation for (2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione?
The canonical SMILES for (2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione is CC1(C)CC(=O)C2(C[C@H](CSc3ccccc3)[C@H](CS(=O)(=O)c3ccccc3)C2)C(=O)C1.
What is the InChIKey of (2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione?
The InChIKey is XUIZYCMVGWPLCI-UXHICEINSA-N. The full InChI is InChI=1S/C26H30O4S2/c1-25(2)15-23(27)26(24(28)16-25)13-19(17-31-21-9-5-3-6-10-21)20(14-26)18-32(29,30)22-11-7-4-8-12-22/h3-12,19-20H,13-18H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione?
(2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione has a molecular weight of 470.66 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione is sourced from PubChem (CID 10457447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).