dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate

C26H26O5 — CID 625387

IUPACdimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CC(=O)C2CC(=C(c3ccccc3)c3ccccc3)CC21
InChIInChI=1S/C26H26O5/c1-30-25(28)24(26(29)31-2)21-15-22(27)20-14-18(13-19(20)21)23(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19-21,24H,13-15H2,1-2H3
InChIKeyJAUZDDXXYKBWIJ-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.07
Rot. Bonds5

About dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate

dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate (PubChem CID 625387) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate
PubChem CID625387
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Namedimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CC(=O)C2CC(=C(c3ccccc3)c3ccccc3)CC21
InChIInChI=1S/C26H26O5/c1-30-25(28)24(26(29)31-2)21-15-22(27)20-14-18(13-19(20)21)23(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19-21,24H,13-15H2,1-2H3
InChIKeyJAUZDDXXYKBWIJ-UHFFFAOYSA-N
XLogP4.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.07
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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Related Compounds

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CID 6364617
[[1-(1-bromopiperidin-4-yl)-2-methoxy-2-oxoethyl]amino] benzoate
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diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
CID 16663322
(1R,4S,5S,6S,8R)-5,6-dibenzoyl-8-methylbicyclo[2.2.2]octan-2-one
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methyl 2-methyl-3-tribenzoylgermylpropanoate
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CID 82075532
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CID 54180026

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate?
The IUPAC name of dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate (CID 625387) is dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate?
The canonical SMILES for dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate is COC(=O)C(C(=O)OC)C1CC(=O)C2CC(=C(c3ccccc3)c3ccccc3)CC21.
What is the InChIKey of dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate?
The InChIKey is JAUZDDXXYKBWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-30-25(28)24(26(29)31-2)21-15-22(27)20-14-18(13-19(20)21)23(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,19-21,24H,13-15H2,1-2H3.
What are the key properties of dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate?
dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate has a molecular weight of 418.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-benzhydrylidene-3-oxo-1,2,3a,4,6,6a-hexahydropentalen-1-yl)propanedioate is sourced from PubChem (CID 625387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).