(1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde

C22H18O3 — CID 132534184

IUPAC(1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde
SMILESC=C[C@H]1CC2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)[C@H]1C=O
InChIInChI=1S/C22H18O3/c1-2-14-12-22(19(18(14)13-23)15-8-4-3-5-9-15)20(24)16-10-6-7-11-17(16)21(22)25/h2-11,13-14,18-19H,1,12H2/t14-,18-,19+/m0/s1
InChIKeyCSFHORTVENAEQW-ZOCIIQOWSA-N
MW330.38 g/mol
LogP3.86
Rot. Bonds3

About (1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde

(1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde (PubChem CID 132534184) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde
PubChem CID132534184
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name(1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde
SMILESC=C[C@H]1CC2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)[C@H]1C=O
InChIInChI=1S/C22H18O3/c1-2-14-12-22(19(18(14)13-23)15-8-4-3-5-9-15)20(24)16-10-6-7-11-17(16)21(22)25/h2-11,13-14,18-19H,1,12H2/t14-,18-,19+/m0/s1
InChIKeyCSFHORTVENAEQW-ZOCIIQOWSA-N
XLogP3.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione
CID 122215448
(2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
CID 102573460
[(1R)-2-[(1R,2S)-2-ethenylcyclopropyl]cyclopropyl]benzene
CID 134846677
(2R,3'R)-3'-phenylspiro[3H-indene-2,2'-oxirane]-1-one
CID 736601
[(1S,2S,3R,4R)-5,5-dimethyl-2,3,4-triphenylcyclohexyl]benzene
CID 124794227
2-phenyl-2-prop-2-enylindene-1,3-dione
CID 5121496
2-ethenylspiro[cyclopropane-1,9'-fluorene]
CID 13264667
methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate
CID 134846251
2-phenylcycloheptane-1-carbaldehyde;prop-2-enal
CID 87968076
5-oxo-2-phenylcyclohexane-1-carbaldehyde
CID 86204280
(2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione
CID 177425919
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde?
The IUPAC name of (1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde (CID 132534184) is (1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde.
What is the SMILES notation for (1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde?
The canonical SMILES for (1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde is C=C[C@H]1CC2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)[C@H]1C=O.
What is the InChIKey of (1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde?
The InChIKey is CSFHORTVENAEQW-ZOCIIQOWSA-N. The full InChI is InChI=1S/C22H18O3/c1-2-14-12-22(19(18(14)13-23)15-8-4-3-5-9-15)20(24)16-10-6-7-11-17(16)21(22)25/h2-11,13-14,18-19H,1,12H2/t14-,18-,19+/m0/s1.
What are the key properties of (1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde?
(1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde has a molecular weight of 330.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde is sourced from PubChem (CID 132534184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).