(Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid

C22H30O4S — CID 58806908

IUPAC(Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCc1ccc(CCC(=O)/C=C/[C@H]2CCC(O)[C@@H]2C/C=C\CCCC(=O)O)s1
InChIInChI=1S/C22H30O4S/c1-16-8-13-19(27-16)14-12-18(23)11-9-17-10-15-21(24)20(17)6-4-2-3-5-7-22(25)26/h2,4,8-9,11,13,17,20-21,24H,3,5-7,10,12,14-15H2,1H3,(H,25,26)/b4-2-,11-9+/t17-,20+,21?/m0/s1
InChIKeyVJVXUOSTEYOLRW-XQUFYTQHSA-N
MW390.55 g/mol
LogP4.70
Rot. Bonds11

About (Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 58806908) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is (Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID58806908
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name(Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCc1ccc(CCC(=O)/C=C/[C@H]2CCC(O)[C@@H]2C/C=C\CCCC(=O)O)s1
InChIInChI=1S/C22H30O4S/c1-16-8-13-19(27-16)14-12-18(23)11-9-17-10-15-21(24)20(17)6-4-2-3-5-7-22(25)26/h2,4,8-9,11,13,17,20-21,24H,3,5-7,10,12,14-15H2,1H3,(H,25,26)/b4-2-,11-9+/t17-,20+,21?/m0/s1
InChIKeyVJVXUOSTEYOLRW-XQUFYTQHSA-N
XLogP4.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid (CID 58806908) is (Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid is Cc1ccc(CCC(=O)/C=C/[C@H]2CCC(O)[C@@H]2C/C=C\CCCC(=O)O)s1.
What is the InChIKey of (Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is VJVXUOSTEYOLRW-XQUFYTQHSA-N. The full InChI is InChI=1S/C22H30O4S/c1-16-8-13-19(27-16)14-12-18(23)11-9-17-10-15-21(24)20(17)6-4-2-3-5-7-22(25)26/h2,4,8-9,11,13,17,20-21,24H,3,5-7,10,12,14-15H2,1H3,(H,25,26)/b4-2-,11-9+/t17-,20+,21?/m0/s1.
What are the key properties of (Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 390.55 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,5R)-2-hydroxy-5-[(E)-5-(5-methylthiophen-2-yl)-3-oxopent-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 58806908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).