8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione

C23H26O4S2 — CID 42612768

IUPAC8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione
SMILESCOc1ccc(C2CC(=O)C(=C3SCCS3)CC23C(=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C23H26O4S2/c1-22(2)12-19(25)23(20(26)13-22)11-16(21-28-8-9-29-21)18(24)10-17(23)14-4-6-15(27-3)7-5-14/h4-7,17H,8-13H2,1-3H3
InChIKeyAHHOSFHSKRVPOG-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.78
Rot. Bonds2

About 8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione

8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione (PubChem CID 42612768) has the molecular formula C23H26O4S2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione.

Molecular Properties

Compound Name8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione
PubChem CID42612768
Molecular FormulaC23H26O4S2
Molecular Weight430.59 g/mol
Exact Mass430.13
IUPAC Name8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione
SMILESCOc1ccc(C2CC(=O)C(=C3SCCS3)CC23C(=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C23H26O4S2/c1-22(2)12-19(25)23(20(26)13-22)11-16(21-28-8-9-29-21)18(24)10-17(23)14-4-6-15(27-3)7-5-14/h4-7,17H,8-13H2,1-3H3
InChIKeyAHHOSFHSKRVPOG-UHFFFAOYSA-N
XLogP4.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione?
The IUPAC name of 8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione (CID 42612768) is 8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione.
What is the SMILES notation for 8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione?
The canonical SMILES for 8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione is COc1ccc(C2CC(=O)C(=C3SCCS3)CC23C(=O)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione?
The InChIKey is AHHOSFHSKRVPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4S2/c1-22(2)12-19(25)23(20(26)13-22)11-16(21-28-8-9-29-21)18(24)10-17(23)14-4-6-15(27-3)7-5-14/h4-7,17H,8-13H2,1-3H3.
What are the key properties of 8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione?
8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione has a molecular weight of 430.59 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione is sourced from PubChem (CID 42612768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).