propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate

C25H34O6 — CID 123715851

IUPACpropan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(=O)COc1ccccc1
InChIInChI=1S/C25H34O6/c1-18(2)31-25(29)13-9-4-3-8-12-21-22(24(28)16-23(21)27)15-14-19(26)17-30-20-10-6-5-7-11-20/h3,5-8,10-11,14-15,18,21-24,27-28H,4,9,12-13,16-17H2,1-2H3
InChIKeyLLBRRYSLEYKVJS-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.62
Rot. Bonds12

About propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate

propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate (PubChem CID 123715851) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate
PubChem CID123715851
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Namepropan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(=O)COc1ccccc1
InChIInChI=1S/C25H34O6/c1-18(2)31-25(29)13-9-4-3-8-12-21-22(24(28)16-23(21)27)15-14-19(26)17-30-20-10-6-5-7-11-20/h3,5-8,10-11,14-15,18,21-24,27-28H,4,9,12-13,16-17H2,1-2H3
InChIKeyLLBRRYSLEYKVJS-UHFFFAOYSA-N
XLogP3.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.62
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 170904956
propan-2-yl (E)-7-[(1S,2S,3S,5R)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 124935051
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
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl 7-[(1R,2R,3R,5S)-2-[(3S)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 91540078
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 51371333
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate (CID 123715851) is propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(=O)COc1ccccc1.
What is the InChIKey of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate?
The InChIKey is LLBRRYSLEYKVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-18(2)31-25(29)13-9-4-3-8-12-21-22(24(28)16-23(21)27)15-14-19(26)17-30-20-10-6-5-7-11-20/h3,5-8,10-11,14-15,18,21-24,27-28H,4,9,12-13,16-17H2,1-2H3.
What are the key properties of propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate?
propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate has a molecular weight of 430.54 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 123715851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).