(7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione

C28H26ClNO5S2 — CID 42611509

IUPAC(7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione
SMILESCC1(C)CC(=O)C2(C(=O)C1)[C@@H](c1ccc(Cl)cc1)CC(=O)C(=C1SCCS1)[C@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H26ClNO5S2/c1-27(2)14-22(32)28(23(33)15-27)20(16-3-7-18(29)8-4-16)13-21(31)24(26-36-11-12-37-26)25(28)17-5-9-19(10-6-17)30(34)35/h3-10,20,25H,11-15H2,1-2H3/t20-,25-/m1/s1
InChIKeyTXHYTMPEIIXACO-CJFMBICVSA-N
MW556.11 g/mol
LogP6.72
Rot. Bonds3

About (7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione

(7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione (PubChem CID 42611509) has the molecular formula C28H26ClNO5S2 and a molecular weight of 556.11 g/mol. Its IUPAC name is (7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione.

Molecular Properties

Compound Name(7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione
PubChem CID42611509
Molecular FormulaC28H26ClNO5S2
Molecular Weight556.11 g/mol
Exact Mass555.09
IUPAC Name(7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione
SMILESCC1(C)CC(=O)C2(C(=O)C1)[C@@H](c1ccc(Cl)cc1)CC(=O)C(=C1SCCS1)[C@H]2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H26ClNO5S2/c1-27(2)14-22(32)28(23(33)15-27)20(16-3-7-18(29)8-4-16)13-21(31)24(26-36-11-12-37-26)25(28)17-5-9-19(10-6-17)30(34)35/h3-10,20,25H,11-15H2,1-2H3/t20-,25-/m1/s1
InChIKeyTXHYTMPEIIXACO-CJFMBICVSA-N
XLogP6.72
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 56.72
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 (7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione?
The IUPAC name of (7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione (CID 42611509) is (7R,11S)-7-(4-chlorophenyl)-10-(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 (7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione?
The canonical SMILES for (7R,11S)-7-(4-chlorophenyl)-10-(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(C(=O)C1)[C@@H](c1ccc(Cl)cc1)CC(=O)C(=C1SCCS1)[C@H]2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione?
The InChIKey is TXHYTMPEIIXACO-CJFMBICVSA-N. The full InChI is InChI=1S/C28H26ClNO5S2/c1-27(2)14-22(32)28(23(33)15-27)20(16-3-7-18(29)8-4-16)13-21(31)24(26-36-11-12-37-26)25(28)17-5-9-19(10-6-17)30(34)35/h3-10,20,25H,11-15H2,1-2H3/t20-,25-/m1/s1.
What are the key properties of (7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione?
(7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione has a molecular weight of 556.11 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione is sourced from PubChem (CID 42611509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).