dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C25H24O5 — CID 11350227

IUPACdimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(=O)[C@@H](c3ccccc3)[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C25H24O5/c1-15-18-14-25(23(27)29-2,24(28)30-3)21(17-12-8-5-9-13-17)20(18)19(22(15)26)16-10-6-4-7-11-16/h4-13,19-21H,14H2,1-3H3/t19-,20+,21-/m0/s1
InChIKeyPVDLAPGLUJTDHG-HBMCJLEFSA-N
MW404.46 g/mol
LogP3.81
Rot. Bonds4

About dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 11350227) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID11350227
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Namedimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(=O)[C@@H](c3ccccc3)[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C25H24O5/c1-15-18-14-25(23(27)29-2,24(28)30-3)21(17-12-8-5-9-13-17)20(18)19(22(15)26)16-10-6-4-7-11-16/h4-13,19-21H,14H2,1-3H3/t19-,20+,21-/m0/s1
InChIKeyPVDLAPGLUJTDHG-HBMCJLEFSA-N
XLogP3.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.81
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 321841
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CID 754873
Ethyl 2~5~-oxo-2~2~,2~3~,2~4~,2~5~-tetrahydro(1~1~,2~1~:2~3~,3~1~-terphenyl)-2~4~-carboxylate
CID 223855
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
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CID 385670
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
CID 20693167
Diethyl 2-(9H-fluoren-9-yl)malonate
CID 256087
ethyl 2-oxo-6-phenyl-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
CID 5338937
Mls002638633
CID 227392
Dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162646068
Diethyl 7-oxo-8-phenyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 9997483

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 11350227) is dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C(=O)[C@@H](c3ccccc3)[C@@H]2[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is PVDLAPGLUJTDHG-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H24O5/c1-15-18-14-25(23(27)29-2,24(28)30-3)21(17-12-8-5-9-13-17)20(18)19(22(15)26)16-10-6-4-7-11-16/h4-13,19-21H,14H2,1-3H3/t19-,20+,21-/m0/s1.
What are the key properties of dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,3aS,4R)-6-methyl-5-oxo-3,4-diphenyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 11350227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).