8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)

C31H38O6S2 — CID 144732270

IUPAC8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)
SMILESC=C1C(=O)C2C(=O)CC3C(CCCC3(C)C)C2CC12CC2.COC(=O)c1cccs1.COC(=O)c1cccs1
InChIInChI=1S/C19H26O2.2C6H6O2S/c1-11-17(21)16-13(10-19(11)7-8-19)12-5-4-6-18(2,3)14(12)9-15(16)20;2*1-8-6(7)5-3-2-4-9-5/h12-14,16H,1,4-10H2,2-3H3;2*2-4H,1H3
InChIKeyLKFDDECGXFEYNH-UHFFFAOYSA-N
MW570.77 g/mol
LogP7.01
Rot. Bonds2

About 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)

8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate) (PubChem CID 144732270) has the molecular formula C31H38O6S2 and a molecular weight of 570.77 g/mol. Its IUPAC name is 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate).

Molecular Properties

Compound Name8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)
PubChem CID144732270
Molecular FormulaC31H38O6S2
Molecular Weight570.77 g/mol
Exact Mass570.21
IUPAC Name8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)
SMILESC=C1C(=O)C2C(=O)CC3C(CCCC3(C)C)C2CC12CC2.COC(=O)c1cccs1.COC(=O)c1cccs1
InChIInChI=1S/C19H26O2.2C6H6O2S/c1-11-17(21)16-13(10-19(11)7-8-19)12-5-4-6-18(2,3)14(12)9-15(16)20;2*1-8-6(7)5-3-2-4-9-5/h12-14,16H,1,4-10H2,2-3H3;2*2-4H,1H3
InChIKeyLKFDDECGXFEYNH-UHFFFAOYSA-N
XLogP7.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)?
The IUPAC name of 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate) (CID 144732270) is 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate).
What is the SMILES notation for 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)?
The canonical SMILES for 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate) is C=C1C(=O)C2C(=O)CC3C(CCCC3(C)C)C2CC12CC2.COC(=O)c1cccs1.COC(=O)c1cccs1.
What is the InChIKey of 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)?
The InChIKey is LKFDDECGXFEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2.2C6H6O2S/c1-11-17(21)16-13(10-19(11)7-8-19)12-5-4-6-18(2,3)14(12)9-15(16)20;2*1-8-6(7)5-3-2-4-9-5/h12-14,16H,1,4-10H2,2-3H3;2*2-4H,1H3.
What are the key properties of 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate)?
8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate) has a molecular weight of 570.77 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-methylidenespiro[4a,4b,5,6,7,8a,9,10a-octahydro-4H-phenanthrene-3,1'-cyclopropane]-1,10-dione;bis(methyl thiophene-2-carboxylate) is sourced from PubChem (CID 144732270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).