methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C24H31ClO6 — CID 6434899

IUPACmethyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C1OCC(c2ccc(Cl)cc2)O1
InChIInChI=1S/C24H31ClO6/c1-29-23(28)7-5-3-2-4-6-18-19(21(27)14-20(18)26)12-13-24-30-15-22(31-24)16-8-10-17(25)11-9-16/h2,4,8-13,18-22,24,26-27H,3,5-7,14-15H2,1H3/b4-2-,13-12+
InChIKeyZKSVXYSYWAMBHH-UZSZVRDGSA-N
MW450.96 g/mol
LogP3.96
Rot. Bonds9

About methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 6434899) has the molecular formula C24H31ClO6 and a molecular weight of 450.96 g/mol. Its IUPAC name is methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID6434899
Molecular FormulaC24H31ClO6
Molecular Weight450.96 g/mol
Exact Mass450.18
IUPAC Namemethyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C1OCC(c2ccc(Cl)cc2)O1
InChIInChI=1S/C24H31ClO6/c1-29-23(28)7-5-3-2-4-6-18-19(21(27)14-20(18)26)12-13-24-30-15-22(31-24)16-8-10-17(25)11-9-16/h2,4,8-13,18-22,24,26-27H,3,5-7,14-15H2,1H3/b4-2-,13-12+
InChIKeyZKSVXYSYWAMBHH-UZSZVRDGSA-N
XLogP3.96
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 53.96
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'}

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Related Compounds

methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
CID 164511264
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67534379
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 146639354
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70606629
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-cyclohexyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70602769
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
(Z)-7-[(2R)-2-[(E,3R)-4-(4-chlorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6434263
methyl (Z)-7-[(2R,3R,5S)-5-hydroxy-2-[(E)-8-hydroxyoct-1-enyl]-3-methoxycyclopentyl]hept-5-enoate
CID 67583848
methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 70594364

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 6434899) is methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C1OCC(c2ccc(Cl)cc2)O1.
What is the InChIKey of methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is ZKSVXYSYWAMBHH-UZSZVRDGSA-N. The full InChI is InChI=1S/C24H31ClO6/c1-29-23(28)7-5-3-2-4-6-18-19(21(27)14-20(18)26)12-13-24-30-15-22(31-24)16-8-10-17(25)11-9-16/h2,4,8-13,18-22,24,26-27H,3,5-7,14-15H2,1H3/b4-2-,13-12+.
What are the key properties of methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 450.96 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[2-[(E)-2-[4-(4-chlorophenyl)-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 6434899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).