methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate

C25H24O4 — CID 633633

IUPACmethyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESCOC(=O)C12CC(=C(c3ccccc3)c3ccccc3)CC1CC1C(=O)OCC12
InChIInChI=1S/C25H24O4/c1-28-24(27)25-14-18(12-19(25)13-20-21(25)15-29-23(20)26)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,19-21H,12-15H2,1H3
InChIKeyWDOTZDQCNVAHDH-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.25
Rot. Bonds3

About methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate

methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (PubChem CID 633633) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
PubChem CID633633
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Namemethyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESCOC(=O)C12CC(=C(c3ccccc3)c3ccccc3)CC1CC1C(=O)OCC12
InChIInChI=1S/C25H24O4/c1-28-24(27)25-14-18(12-19(25)13-20-21(25)15-29-23(20)26)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,19-21H,12-15H2,1H3
InChIKeyWDOTZDQCNVAHDH-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate with MolForge

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Related Compounds

Diethyl 3,3-diphenyl-1,2-cyclopropanedicarboxylate
CID 2916735
1-(4-Methylphenyl)-7-phenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 347910
6,12-Diphenyl-3,10-dioxadispiro[4.1.4^{7}.1^{5}]dodecane-4,11-dione
CID 339832
4,9-Methanonaphtho[2,3-c]furan-4(1H)-carboxylic acid, 3,3a,9,9a-tetrahydro-1,3-dioxo-, methyl ester
CID 367131
8-(Diphenylmethylidene)-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 257691
8,8-Diphenyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 269495
methyl (3aS,3bS,6S,6aS,7aS)-5-methylidene-1-oxo-6-phenyl-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
CID 10591193
(1R,2R,6R,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100953565
(1R,2S,6S,7S)-1,8-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100953566
diethyl (3bR,6aS,7R,7aR)-3-methyl-7-phenyl-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate
CID 134996880
dimethyl (1R,2R,6S,7S)-10-oxo-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-1,7-dicarboxylate
CID 139038307
dimethyl (3aS,4S,7R,7aR)-5,6-diphenyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4,7-dicarboxylate
CID 139038308

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The IUPAC name of methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (CID 633633) is methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate.
What is the SMILES notation for methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The canonical SMILES for methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is COC(=O)C12CC(=C(c3ccccc3)c3ccccc3)CC1CC1C(=O)OCC12.
What is the InChIKey of methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The InChIKey is WDOTZDQCNVAHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-28-24(27)25-14-18(12-19(25)13-20-21(25)15-29-23(20)26)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,19-21H,12-15H2,1H3.
What are the key properties of methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzhydrylidene-1-oxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is sourced from PubChem (CID 633633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).