diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate

C29H30O6 — CID 59398687

IUPACdiethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(c(-c3ccccc3)c(CO)c(CO)c2-c2ccccc2)C1
InChIInChI=1S/C29H30O6/c1-3-34-27(32)29(28(33)35-4-2)15-21-22(16-29)26(20-13-9-6-10-14-20)24(18-31)23(17-30)25(21)19-11-7-5-8-12-19/h5-14,30-31H,3-4,15-18H2,1-2H3
InChIKeyRQVILHGPNYVQGI-UHFFFAOYSA-N
MW474.55 g/mol
LogP4.22
Rot. Bonds8

About diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate

diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate (PubChem CID 59398687) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate
PubChem CID59398687
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Namediethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(c(-c3ccccc3)c(CO)c(CO)c2-c2ccccc2)C1
InChIInChI=1S/C29H30O6/c1-3-34-27(32)29(28(33)35-4-2)15-21-22(16-29)26(20-13-9-6-10-14-20)24(18-31)23(17-30)25(21)19-11-7-5-8-12-19/h5-14,30-31H,3-4,15-18H2,1-2H3
InChIKeyRQVILHGPNYVQGI-UHFFFAOYSA-N
XLogP4.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 122203109
diethyl 3-phenyl-4,6-dihydrocyclopenta[d][1,2]oxazole-5,5-dicarboxylate
CID 10735115
trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 122206064
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
CID 10871472
diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate
CID 56957352
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731
diethyl 2-(2-hydroxyethyl)-1,3-dioxo-6,8-dihydrocyclopenta[e]isoindole-7,7-dicarboxylate
CID 118309698
diethyl 6-hydroxy-1-methyl-7-phenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 11003125
diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
CID 46210382
ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
CID 159021181

Frequently Asked Questions

What is the IUPAC name of diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate?
The IUPAC name of diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate (CID 59398687) is diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2c(c(-c3ccccc3)c(CO)c(CO)c2-c2ccccc2)C1.
What is the InChIKey of diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate?
The InChIKey is RQVILHGPNYVQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O6/c1-3-34-27(32)29(28(33)35-4-2)15-21-22(16-29)26(20-13-9-6-10-14-20)24(18-31)23(17-30)25(21)19-11-7-5-8-12-19/h5-14,30-31H,3-4,15-18H2,1-2H3.
What are the key properties of diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate?
diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate has a molecular weight of 474.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate is sourced from PubChem (CID 59398687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).