methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate

C26H36O6 — CID 164511264

IUPACmethyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C1(CCc2ccccc2)OCCO1
InChIInChI=1S/C26H36O6/c1-30-25(29)12-8-3-2-7-11-21-22(24(28)19-23(21)27)14-16-26(31-17-18-32-26)15-13-20-9-5-4-6-10-20/h2,4-7,9-10,14,16,21-24,27-28H,3,8,11-13,15,17-19H2,1H3/b7-2-,16-14+
InChIKeyMOXKRXTYMMXBFO-RUKMVQBUSA-N
MW444.57 g/mol
LogP3.57
Rot. Bonds11

About methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate (PubChem CID 164511264) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
PubChem CID164511264
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Namemethyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C1(CCc2ccccc2)OCCO1
InChIInChI=1S/C26H36O6/c1-30-25(29)12-8-3-2-7-11-21-22(24(28)19-23(21)27)14-16-26(31-17-18-32-26)15-13-20-9-5-4-6-10-20/h2,4-7,9-10,14,16,21-24,27-28H,3,8,11-13,15,17-19H2,1H3/b7-2-,16-14+
InChIKeyMOXKRXTYMMXBFO-RUKMVQBUSA-N
XLogP3.57
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.57
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-[(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
(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
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 (Z)-7-[(1R,2R,3R,5S)-3-amino-5-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 90434779
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 174048671
(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
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 146639354
butyl (Z)-7-[(3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoate
CID 59099651

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate (CID 164511264) is methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\CC1C(O)CC(O)C1/C=C/C1(CCc2ccccc2)OCCO1.
What is the InChIKey of methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate?
The InChIKey is MOXKRXTYMMXBFO-RUKMVQBUSA-N. The full InChI is InChI=1S/C26H36O6/c1-30-25(29)12-8-3-2-7-11-21-22(24(28)19-23(21)27)14-16-26(31-17-18-32-26)15-13-20-9-5-4-6-10-20/h2,4-7,9-10,14,16,21-24,27-28H,3,8,11-13,15,17-19H2,1H3/b7-2-,16-14+.
What are the key properties of methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate has a molecular weight of 444.57 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 164511264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).