(2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione

C26H20O4 — CID 102573460

IUPAC(2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C1C[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C26H20O4/c27-21-15-20(16-9-3-1-4-10-16)26(22(23(21)28)17-11-5-2-6-12-17)24(29)18-13-7-8-14-19(18)25(26)30/h1-14,20,22-23,28H,15H2/t20-,22-,23+/m1/s1
InChIKeyPIKIQVCTASEPDA-MZYLBHOOSA-N
MW396.44 g/mol
LogP3.95
Rot. Bonds2

About (2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione

(2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione (PubChem CID 102573460) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione.

Molecular Properties

Compound Name(2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
PubChem CID102573460
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name(2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C1C[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C26H20O4/c27-21-15-20(16-9-3-1-4-10-16)26(22(23(21)28)17-11-5-2-6-12-17)24(29)18-13-7-8-14-19(18)25(26)30/h1-14,20,22-23,28H,15H2/t20-,22-,23+/m1/s1
InChIKeyPIKIQVCTASEPDA-MZYLBHOOSA-N
XLogP3.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10R,13R,14S)-13-hydroxy-10,14-diphenyl-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione
CID 102573459
3-(4-fluorophenyl)-5-phenyl-2-[(E)-3-phenylprop-2-enoyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
CID 102101724
(3S,5S)-3-phenyl-5-(1H-pyrrol-2-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
CID 11187806
ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 11451340
(3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
CID 11476851
(1R,4R,5R,6R,8R)-6-hydroxy-4,8-diphenylbicyclo[3.3.1]nonan-2-one
CID 10566591
(1S,2S,5R)-5-ethenyl-1',3'-dioxo-2-phenylspiro[cyclopentane-3,2'-indene]-1-carbaldehyde
CID 132534184
CID 122391172
CID 122391172
11-(4-chlorophenyl)-7-phenyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone
CID 11741483
(6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione
CID 137322836
(3S,5S)-3-(4-hydroxyphenyl)-5-(1H-imidazol-5-yl)spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
CID 45484005
(3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 45102125

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The IUPAC name of (2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione (CID 102573460) is (2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione.
What is the SMILES notation for (2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The canonical SMILES for (2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione is O=C1C[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The InChIKey is PIKIQVCTASEPDA-MZYLBHOOSA-N. The full InChI is InChI=1S/C26H20O4/c27-21-15-20(16-9-3-1-4-10-16)26(22(23(21)28)17-11-5-2-6-12-17)24(29)18-13-7-8-14-19(18)25(26)30/h1-14,20,22-23,28H,15H2/t20-,22-,23+/m1/s1.
What are the key properties of (2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
(2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione has a molecular weight of 396.44 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione is sourced from PubChem (CID 102573460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).