(3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione

C33H26O4 — CID 45257187

IUPAC(3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C1C[C@H](c2ccc(-c3ccc(CO)cc3)cc2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H26O4/c34-20-21-10-12-22(13-11-21)23-14-16-25(17-15-23)30-19-26(35)18-29(24-6-2-1-3-7-24)33(30)31(36)27-8-4-5-9-28(27)32(33)37/h1-17,29-30,34H,18-20H2/t29-,30+/m0/s1
InChIKeyWCCKZBVLGXLMAD-XZWHSSHBSA-N
MW486.57 g/mol
LogP6.14
Rot. Bonds4

About (3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione

(3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione (PubChem CID 45257187) has the molecular formula C33H26O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione.

Molecular Properties

Compound Name(3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
PubChem CID45257187
Molecular FormulaC33H26O4
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC Name(3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESO=C1C[C@H](c2ccc(-c3ccc(CO)cc3)cc2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H26O4/c34-20-21-10-12-22(13-11-21)23-14-16-25(17-15-23)30-19-26(35)18-29(24-6-2-1-3-7-24)33(30)31(36)27-8-4-5-9-28(27)32(33)37/h1-17,29-30,34H,18-20H2/t29-,30+/m0/s1
InChIKeyWCCKZBVLGXLMAD-XZWHSSHBSA-N
XLogP6.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.14
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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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The IUPAC name of (3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione (CID 45257187) is (3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione.
What is the SMILES notation for (3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The canonical SMILES for (3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione is O=C1C[C@H](c2ccc(-c3ccc(CO)cc3)cc2)C2(C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)C1.
What is the InChIKey of (3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The InChIKey is WCCKZBVLGXLMAD-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H26O4/c34-20-21-10-12-22(13-11-21)23-14-16-25(17-15-23)30-19-26(35)18-29(24-6-2-1-3-7-24)33(30)31(36)27-8-4-5-9-28(27)32(33)37/h1-17,29-30,34H,18-20H2/t29-,30+/m0/s1.
What are the key properties of (3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
(3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione has a molecular weight of 486.57 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[4-[4-(hydroxymethyl)phenyl]phenyl]-5-phenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione is sourced from PubChem (CID 45257187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).