ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate

C32H30O3 — CID 102579351

IUPACethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate
SMILESCCOC(=O)C1=CC[C@H](c2ccccc2)[C@]12CC(c1ccccc1)C/C(=C\c1ccccc1)C2=O
InChIInChI=1S/C32H30O3/c1-2-35-31(34)29-19-18-28(25-16-10-5-11-17-25)32(29)22-27(24-14-8-4-9-15-24)21-26(30(32)33)20-23-12-6-3-7-13-23/h3-17,19-20,27-28H,2,18,21-22H2,1H3/b26-20+/t27?,28-,32-/m1/s1
InChIKeyVYIRAIHSAUOFNI-PJMBGUABSA-N
MW462.59 g/mol
LogP6.88
Rot. Bonds5

About ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate

ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate (PubChem CID 102579351) has the molecular formula C32H30O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate
PubChem CID102579351
Molecular FormulaC32H30O3
Molecular Weight462.59 g/mol
Exact Mass462.22
IUPAC Nameethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate
SMILESCCOC(=O)C1=CC[C@H](c2ccccc2)[C@]12CC(c1ccccc1)C/C(=C\c1ccccc1)C2=O
InChIInChI=1S/C32H30O3/c1-2-35-31(34)29-19-18-28(25-16-10-5-11-17-25)32(29)22-27(24-14-8-4-9-15-24)21-26(30(32)33)20-23-12-6-3-7-13-23/h3-17,19-20,27-28H,2,18,21-22H2,1H3/b26-20+/t27?,28-,32-/m1/s1
InChIKeyVYIRAIHSAUOFNI-PJMBGUABSA-N
XLogP6.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate?
The IUPAC name of ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate (CID 102579351) is ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate.
What is the SMILES notation for ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate?
The canonical SMILES for ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate is CCOC(=O)C1=CC[C@H](c2ccccc2)[C@]12CC(c1ccccc1)C/C(=C\c1ccccc1)C2=O.
What is the InChIKey of ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate?
The InChIKey is VYIRAIHSAUOFNI-PJMBGUABSA-N. The full InChI is InChI=1S/C32H30O3/c1-2-35-31(34)29-19-18-28(25-16-10-5-11-17-25)32(29)22-27(24-14-8-4-9-15-24)21-26(30(32)33)20-23-12-6-3-7-13-23/h3-17,19-20,27-28H,2,18,21-22H2,1H3/b26-20+/t27?,28-,32-/m1/s1.
What are the key properties of ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate?
ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,9E)-9-benzylidene-10-oxo-1,7-diphenylspiro[4.5]dec-3-ene-4-carboxylate is sourced from PubChem (CID 102579351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).