(1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one

C32H24O4 — CID 134834813

IUPAC(1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one
SMILESO=C(C[C@H]1c2ccccc2C(=O)[C@@]12c1ccccc1[C@@H](O)[C@@H]2C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H24O4/c33-27(20-11-3-1-4-12-20)19-26-22-15-7-8-16-23(22)31(36)32(26)25-18-10-9-17-24(25)30(35)28(32)29(34)21-13-5-2-6-14-21/h1-18,26,28,30,35H,19H2/t26-,28-,30+,32-/m0/s1
InChIKeyUGGCZIYZRVTYBD-WYYPYFROSA-N
MW472.54 g/mol
LogP5.72
Rot. Bonds5

About (1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one

(1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one (PubChem CID 134834813) has the molecular formula C32H24O4 and a molecular weight of 472.54 g/mol. Its IUPAC name is (1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name(1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one
PubChem CID134834813
Molecular FormulaC32H24O4
Molecular Weight472.54 g/mol
Exact Mass472.17
IUPAC Name(1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one
SMILESO=C(C[C@H]1c2ccccc2C(=O)[C@@]12c1ccccc1[C@@H](O)[C@@H]2C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H24O4/c33-27(20-11-3-1-4-12-20)19-26-22-15-7-8-16-23(22)31(36)32(26)25-18-10-9-17-24(25)30(35)28(32)29(34)21-13-5-2-6-14-21/h1-18,26,28,30,35H,19H2/t26-,28-,30+,32-/m0/s1
InChIKeyUGGCZIYZRVTYBD-WYYPYFROSA-N
XLogP5.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one?
The IUPAC name of (1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one (CID 134834813) is (1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one.
What is the SMILES notation for (1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one?
The canonical SMILES for (1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one is O=C(C[C@H]1c2ccccc2C(=O)[C@@]12c1ccccc1[C@@H](O)[C@@H]2C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one?
The InChIKey is UGGCZIYZRVTYBD-WYYPYFROSA-N. The full InChI is InChI=1S/C32H24O4/c33-27(20-11-3-1-4-12-20)19-26-22-15-7-8-16-23(22)31(36)32(26)25-18-10-9-17-24(25)30(35)28(32)29(34)21-13-5-2-6-14-21/h1-18,26,28,30,35H,19H2/t26-,28-,30+,32-/m0/s1.
What are the key properties of (1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one?
(1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one has a molecular weight of 472.54 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,3'S)-2-benzoyl-1-hydroxy-3'-phenacylspiro[1,2-dihydroindene-3,2'-3H-indene]-1'-one is sourced from PubChem (CID 134834813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).