[(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone

C25H20Br2O3 — CID 122230868

IUPAC[(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone
SMILESC=C1C[C@](O)(c2ccc(Br)cc2)[C@](O)(c2ccc(Br)cc2)C1C(=O)c1ccccc1
InChIInChI=1S/C25H20Br2O3/c1-16-15-24(29,18-7-11-20(26)12-8-18)25(30,19-9-13-21(27)14-10-19)22(16)23(28)17-5-3-2-4-6-17/h2-14,22,29-30H,1,15H2/t22?,24-,25-/m0/s1
InChIKeySGSPIPMESDRHFE-GARJWBAXSA-N
MW528.24 g/mol
LogP5.75
Rot. Bonds4

About [(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone

[(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone (PubChem CID 122230868) has the molecular formula C25H20Br2O3 and a molecular weight of 528.24 g/mol. Its IUPAC name is [(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone
PubChem CID122230868
Molecular FormulaC25H20Br2O3
Molecular Weight528.24 g/mol
Exact Mass525.98
IUPAC Name[(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone
SMILESC=C1C[C@](O)(c2ccc(Br)cc2)[C@](O)(c2ccc(Br)cc2)C1C(=O)c1ccccc1
InChIInChI=1S/C25H20Br2O3/c1-16-15-24(29,18-7-11-20(26)12-8-18)25(30,19-9-13-21(27)14-10-19)22(16)23(28)17-5-3-2-4-6-17/h2-14,22,29-30H,1,15H2/t22?,24-,25-/m0/s1
InChIKeySGSPIPMESDRHFE-GARJWBAXSA-N
XLogP5.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.24
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(2R,3R)-3-[(2-benzoylphenyl)methyl]-2-[(4-bromophenyl)methyl]-2-fluoro-3-hydroxycyclopentan-1-one
CID 134961565
cis-(2R,3R)-2-benzyl-3-[[2-(4-bromobenzoyl)phenyl]methyl]-2-fluoro-3-hydroxycyclopentan-1-one
CID 134961566
3-(4-Bromophenyl)-2-fluoro-3-hydroxy-1,3-diphenylpropan-1-one
CID 132850436
[(1R,2S,4R,5S)-4,5-bis(3-bromophenyl)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
CID 101109663
(4S,5S)-2-(4-bromophenyl)-4-hydroxy-5-methyl-3,4-diphenylcyclopent-2-en-1-one
CID 142808682
(E)-1-(4-bromophenyl)-4-hydroxy-4,4-diphenylbut-2-en-1-one
CID 177939538
[(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone
CID 11457138
[(1S,2R,4S,5R)-4,5-bis(3-bromophenyl)-2-hydroxy-2-phenylcyclopentyl]-phenylmethanone
CID 15483306
[(1S,2R,3S,4S,5S)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone
CID 101722550
cis-(3R,4S)-4-(4-bromobenzoyl)-3-(4-bromophenyl)-3-hydroxycyclohexan-1-one
CID 102573648
(4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone
CID 122230859
[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]-(4-phenylphenyl)methanone
CID 122230860

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone?
The IUPAC name of [(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone (CID 122230868) is [(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone is C=C1C[C@](O)(c2ccc(Br)cc2)[C@](O)(c2ccc(Br)cc2)C1C(=O)c1ccccc1.
What is the InChIKey of [(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone?
The InChIKey is SGSPIPMESDRHFE-GARJWBAXSA-N. The full InChI is InChI=1S/C25H20Br2O3/c1-16-15-24(29,18-7-11-20(26)12-8-18)25(30,19-9-13-21(27)14-10-19)22(16)23(28)17-5-3-2-4-6-17/h2-14,22,29-30H,1,15H2/t22?,24-,25-/m0/s1.
What are the key properties of [(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone?
[(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone has a molecular weight of 528.24 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone is sourced from PubChem (CID 122230868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).