CID 58287805

C22H28BBrO4S — CID 58287805

IUPAC—
SMILES[B]C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/C(=O)CCc1cc(Br)cs1
InChIInChI=1S/C22H28BBrO4S/c23-13-15-11-21(26)20(5-3-1-2-4-6-22(27)28)19(15)10-8-17(25)7-9-18-12-16(24)14-29-18/h1,3,8,10,12,14-15,19-21,26H,2,4-7,9,11,13H2,(H,27,28)/b3-1-,10-8+/t15-,19-,20+,21?/m0/s1
InChIKeyQYQWOFYPNJOZLJ-XYYXRMHBSA-N
MW479.25 g/mol
LogP4.97
Rot. Bonds12

About CID 58287805

CID 58287805 (PubChem CID 58287805) has the molecular formula C22H28BBrO4S and a molecular weight of 479.25 g/mol.

Molecular Properties

Compound NameCID 58287805
PubChem CID58287805
Molecular FormulaC22H28BBrO4S
Molecular Weight479.25 g/mol
Exact Mass478.10
IUPAC Name—
SMILES[B]C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/C(=O)CCc1cc(Br)cs1
InChIInChI=1S/C22H28BBrO4S/c23-13-15-11-21(26)20(5-3-1-2-4-6-22(27)28)19(15)10-8-17(25)7-9-18-12-16(24)14-29-18/h1,3,8,10,12,14-15,19-21,26H,2,4-7,9,11,13H2,(H,27,28)/b3-1-,10-8+/t15-,19-,20+,21?/m0/s1
InChIKeyQYQWOFYPNJOZLJ-XYYXRMHBSA-N
XLogP4.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.25
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 58287828
CID 58287828
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91075383
CID 58287854
CID 58287854
CID 58287840
CID 58287840
(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-(5-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 20698854
7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 123235478
(E)-7-[2-[(E)-5-(2,5-dichlorothiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20698846
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-thiophen-3-yloxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58806886
(E)-7-[(1R,2R)-3,5-dihydroxy-2-[(1E)-3-hydroxyocta-1,7-dienyl]cyclopentyl]hept-5-enoic acid
CID 70567436
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
7-[(1R,2R,3R,5S)-2-[(3S)-5-(3-fluorothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91206995

Frequently Asked Questions

What is the IUPAC name of CID 58287805?
The IUPAC name of CID 58287805 (CID 58287805) is not available.
What is the SMILES notation for CID 58287805?
The canonical SMILES for CID 58287805 is [B]C[C@@H]1CC(O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/C(=O)CCc1cc(Br)cs1.
What is the InChIKey of CID 58287805?
The InChIKey is QYQWOFYPNJOZLJ-XYYXRMHBSA-N. The full InChI is InChI=1S/C22H28BBrO4S/c23-13-15-11-21(26)20(5-3-1-2-4-6-22(27)28)19(15)10-8-17(25)7-9-18-12-16(24)14-29-18/h1,3,8,10,12,14-15,19-21,26H,2,4-7,9,11,13H2,(H,27,28)/b3-1-,10-8+/t15-,19-,20+,21?/m0/s1.
What are the key properties of CID 58287805?
CID 58287805 has a molecular weight of 479.25 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58287805 is sourced from PubChem (CID 58287805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).