8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione

C22H23NO5S2 — CID 42611410

IUPAC8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione
SMILESCC1(C)CC(=O)C2(CC(=C3SCCS3)C(=O)CC2c2ccc([N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C22H23NO5S2/c1-21(2)11-18(25)22(19(26)12-21)10-15(20-29-7-8-30-20)17(24)9-16(22)13-3-5-14(6-4-13)23(27)28/h3-6,16H,7-12H2,1-2H3
InChIKeyIOGWTFCXKKFTRK-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.68
Rot. Bonds2

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

8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione (PubChem CID 42611410) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is 8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione.

Molecular Properties

Compound Name8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione
PubChem CID42611410
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC Name8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione
SMILESCC1(C)CC(=O)C2(CC(=C3SCCS3)C(=O)CC2c2ccc([N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C22H23NO5S2/c1-21(2)11-18(25)22(19(26)12-21)10-15(20-29-7-8-30-20)17(24)9-16(22)13-3-5-14(6-4-13)23(27)28/h3-6,16H,7-12H2,1-2H3
InChIKeyIOGWTFCXKKFTRK-UHFFFAOYSA-N
XLogP4.68
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione?
The IUPAC name of 8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione (CID 42611410) is 8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione.
What is the SMILES notation for 8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione?
The canonical SMILES for 8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione is CC1(C)CC(=O)C2(CC(=C3SCCS3)C(=O)CC2c2ccc([N+](=O)[O-])cc2)C(=O)C1.
What is the InChIKey of 8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione?
The InChIKey is IOGWTFCXKKFTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-21(2)11-18(25)22(19(26)12-21)10-15(20-29-7-8-30-20)17(24)9-16(22)13-3-5-14(6-4-13)23(27)28/h3-6,16H,7-12H2,1-2H3.
What are the key properties of 8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione?
8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione has a molecular weight of 445.56 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione is sourced from PubChem (CID 42611410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).