[(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone

C34H26Br4O5 — CID 11457138

IUPAC[(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone
SMILESCCO[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@]1(O)c1ccc(Br)cc1
InChIInChI=1S/C34H26Br4O5/c1-2-43-33-28(31(40)20-5-13-24(36)14-6-20)27(30(39)19-3-11-23(35)12-4-19)29(32(41)21-7-15-25(37)16-8-21)34(33,42)22-9-17-26(38)18-10-22/h3-18,27-29,33,42H,2H2,1H3/t27-,28+,29-,33-,34+/m1/s1
InChIKeyQOBBLJGAFWSIOE-SSZRAVJVSA-N
MW834.19 g/mol
LogP8.84
Rot. Bonds9

About [(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone

[(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone (PubChem CID 11457138) has the molecular formula C34H26Br4O5 and a molecular weight of 834.19 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone
PubChem CID11457138
Molecular FormulaC34H26Br4O5
Molecular Weight834.19 g/mol
Exact Mass829.85
IUPAC Name[(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone
SMILESCCO[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@]1(O)c1ccc(Br)cc1
InChIInChI=1S/C34H26Br4O5/c1-2-43-33-28(31(40)20-5-13-24(36)14-6-20)27(30(39)19-3-11-23(35)12-4-19)29(32(41)21-7-15-25(37)16-8-21)34(33,42)22-9-17-26(38)18-10-22/h3-18,27-29,33,42H,2H2,1H3/t27-,28+,29-,33-,34+/m1/s1
InChIKeyQOBBLJGAFWSIOE-SSZRAVJVSA-N
XLogP8.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.19
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R,3S,4S)-3-acetyl-2-hydroxy-4-[(E)-1-methoxy-1-oxobut-2-en-2-yl]-2-methyl-5-oxocyclopentyl] 4-bromobenzoate
CID 71080755
[(1R,2S,3R,4R,5R)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone
CID 11455144
[(1R,2S,3R,4R,5R)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone
CID 11753456
[(1S,2R,3S,4S,5S)-2,5-dibenzoyl-4-ethoxy-3-hydroxy-3-phenylcyclopentyl]-phenylmethanone
CID 101722547
[(1S,2R,3S,4S,5S)-4-ethoxy-3-hydroxy-2,5-bis(4-methylbenzoyl)-3-(4-methylphenyl)cyclopentyl]-(4-methylphenyl)methanone
CID 101722548
[(1S,2R,3S,4S,5S)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone
CID 101722550
(4-bromophenyl)-[(2R,3S)-2,3-dihydroxy-5-methylidene-2,3-bis(4-methylphenyl)cyclopentyl]methanone
CID 122230859
[(2R,3S)-2,3-bis(4-bromophenyl)-2,3-dihydroxy-5-methylidenecyclopentyl]-phenylmethanone
CID 122230868

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone?
The IUPAC name of [(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone (CID 11457138) is [(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone?
The canonical SMILES for [(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone is CCO[C@@H]1[C@H](C(=O)c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@]1(O)c1ccc(Br)cc1.
What is the InChIKey of [(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone?
The InChIKey is QOBBLJGAFWSIOE-SSZRAVJVSA-N. The full InChI is InChI=1S/C34H26Br4O5/c1-2-43-33-28(31(40)20-5-13-24(36)14-6-20)27(30(39)19-3-11-23(35)12-4-19)29(32(41)21-7-15-25(37)16-8-21)34(33,42)22-9-17-26(38)18-10-22/h3-18,27-29,33,42H,2H2,1H3/t27-,28+,29-,33-,34+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone?
[(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone has a molecular weight of 834.19 g/mol, XLogP of 8.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R)-2,5-bis(4-bromobenzoyl)-3-(4-bromophenyl)-4-ethoxy-3-hydroxycyclopentyl]-(4-bromophenyl)methanone is sourced from PubChem (CID 11457138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).