(Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C24H29ClO7 — CID 70618715

IUPAC(Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C1(COc2ccc(Cl)cc2)OCCO1
InChIInChI=1S/C24H29ClO7/c25-17-7-9-18(10-8-17)30-16-24(31-13-14-32-24)12-11-20-19(21(26)15-22(20)27)5-3-1-2-4-6-23(28)29/h1,3,7-12,19-20,22,27H,2,4-6,13-16H2,(H,28,29)/b3-1-,12-11+/t19-,20-,22-/m1/s1
InChIKeyDJLSQDOCLBWBDX-PGZSFBKPSA-N
MW464.94 g/mol
LogP3.79
Rot. Bonds11

About (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70618715) has the molecular formula C24H29ClO7 and a molecular weight of 464.94 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70618715
Molecular FormulaC24H29ClO7
Molecular Weight464.94 g/mol
Exact Mass464.16
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C1(COc2ccc(Cl)cc2)OCCO1
InChIInChI=1S/C24H29ClO7/c25-17-7-9-18(10-8-17)30-16-24(31-13-14-32-24)12-11-20-19(21(26)15-22(20)27)5-3-1-2-4-6-23(28)29/h1,3,7-12,19-20,22,27H,2,4-6,13-16H2,(H,28,29)/b3-1-,12-11+/t19-,20-,22-/m1/s1
InChIKeyDJLSQDOCLBWBDX-PGZSFBKPSA-N
XLogP3.79
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(E)-7-[(2R)-3,5-dihydroxy-2-[(E)-2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoic acid
CID 66509098
(Z)-7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E)-2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoic acid
CID 70619350
(E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 166639185
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
(Z)-7-[(1R,2R,5S)-2-[2-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 70619074
(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
CID 24838619
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 70618715) is (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C1(COc2ccc(Cl)cc2)OCCO1.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is DJLSQDOCLBWBDX-PGZSFBKPSA-N. The full InChI is InChI=1S/C24H29ClO7/c25-17-7-9-18(10-8-17)30-16-24(31-13-14-32-24)12-11-20-19(21(26)15-22(20)27)5-3-1-2-4-6-23(28)29/h1,3,7-12,19-20,22,27H,2,4-6,13-16H2,(H,28,29)/b3-1-,12-11+/t19-,20-,22-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 464.94 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(E)-2-[2-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70618715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).