(Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid

C22H29BrO5S — CID 58089054

IUPAC(Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid
SMILESCc1sc(CCCC(=O)/C=C/[C@H]2CCC(O)[C@@H]2O/C=C\CCCC(=O)O)cc1Br
InChIInChI=1S/C22H29BrO5S/c1-15-19(23)14-18(29-15)7-5-6-17(24)11-9-16-10-12-20(25)22(16)28-13-4-2-3-8-21(26)27/h4,9,11,13-14,16,20,22,25H,2-3,5-8,10,12H2,1H3,(H,26,27)/b11-9+,13-4-/t16-,20?,22+/m0/s1
InChIKeyJTBIUIKORBASQR-LDSDSJJPSA-N
MW485.44 g/mol
LogP5.19
Rot. Bonds12

About (Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid

(Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid (PubChem CID 58089054) has the molecular formula C22H29BrO5S and a molecular weight of 485.44 g/mol. Its IUPAC name is (Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid
PubChem CID58089054
Molecular FormulaC22H29BrO5S
Molecular Weight485.44 g/mol
Exact Mass484.09
IUPAC Name(Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid
SMILESCc1sc(CCCC(=O)/C=C/[C@H]2CCC(O)[C@@H]2O/C=C\CCCC(=O)O)cc1Br
InChIInChI=1S/C22H29BrO5S/c1-15-19(23)14-18(29-15)7-5-6-17(24)11-9-16-10-12-20(25)22(16)28-13-4-2-3-8-21(26)27/h4,9,11,13-14,16,20,22,25H,2-3,5-8,10,12H2,1H3,(H,26,27)/b11-9+,13-4-/t16-,20?,22+/m0/s1
InChIKeyJTBIUIKORBASQR-LDSDSJJPSA-N
XLogP5.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.44
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid (CID 58089054) is (Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid is Cc1sc(CCCC(=O)/C=C/[C@H]2CCC(O)[C@@H]2O/C=C\CCCC(=O)O)cc1Br.
What is the InChIKey of (Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid?
The InChIKey is JTBIUIKORBASQR-LDSDSJJPSA-N. The full InChI is InChI=1S/C22H29BrO5S/c1-15-19(23)14-18(29-15)7-5-6-17(24)11-9-16-10-12-20(25)22(16)28-13-4-2-3-8-21(26)27/h4,9,11,13-14,16,20,22,25H,2-3,5-8,10,12H2,1H3,(H,26,27)/b11-9+,13-4-/t16-,20?,22+/m0/s1.
What are the key properties of (Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid?
(Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid has a molecular weight of 485.44 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,2R)-2-[(E)-6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]oxyhex-5-enoic acid is sourced from PubChem (CID 58089054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).