(2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione

C24H22O3 — CID 156784919

IUPAC(2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione
SMILESO=C(c1ccccc1)[C@H]1[C@H](C2CCCCC2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H22O3/c25-21(16-11-5-2-6-12-16)20-19(15-9-3-1-4-10-15)24(20)22(26)17-13-7-8-14-18(17)23(24)27/h2,5-8,11-15,19-20H,1,3-4,9-10H2/t19-,20+/m0/s1
InChIKeyQKPMAVJPMSANBV-VQTJNVASSA-N
MW358.44 g/mol
LogP4.76
Rot. Bonds3

About (2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione

(2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione (PubChem CID 156784919) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione
PubChem CID156784919
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name(2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione
SMILESO=C(c1ccccc1)[C@H]1[C@H](C2CCCCC2)C12C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H22O3/c25-21(16-11-5-2-6-12-16)20-19(15-9-3-1-4-10-15)24(20)22(26)17-13-7-8-14-18(17)23(24)27/h2,5-8,11-15,19-20H,1,3-4,9-10H2/t19-,20+/m0/s1
InChIKeyQKPMAVJPMSANBV-VQTJNVASSA-N
XLogP4.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.76
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-cyclohexyloxiran-2-yl]-phenylmethanone
CID 10242955
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
2-benzoylcyclotridecan-1-one
CID 101422484
[(1S,2S,3R)-2-cyclohexyl-3-methylcyclopropyl]-phenylmethanone
CID 131860529
(2-methylcyclohexyl)-phenylmethanone
CID 13148606
2-benzoylcyclohexane-1-carbonyl chloride
CID 22288669
(2-chlorocyclohexyl)-phenylmethanone
CID 15563657
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
7-benzoyl-5,6,7,8,9,10-hexahydrobenzo[9]annulen-11-one
CID 102024736
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
cyclopentyl-(4-phenylphenyl)methanone
CID 43337740

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione?
The IUPAC name of (2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione (CID 156784919) is (2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione.
What is the SMILES notation for (2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione?
The canonical SMILES for (2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione is O=C(c1ccccc1)[C@H]1[C@H](C2CCCCC2)C12C(=O)c1ccccc1C2=O.
What is the InChIKey of (2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione?
The InChIKey is QKPMAVJPMSANBV-VQTJNVASSA-N. The full InChI is InChI=1S/C24H22O3/c25-21(16-11-5-2-6-12-16)20-19(15-9-3-1-4-10-15)24(20)22(26)17-13-7-8-14-18(17)23(24)27/h2,5-8,11-15,19-20H,1,3-4,9-10H2/t19-,20+/m0/s1.
What are the key properties of (2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione?
(2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione has a molecular weight of 358.44 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzoyl-3-cyclohexylspiro[cyclopropane-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 156784919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).