propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate

C26H36O4 — CID 66692243

IUPACpropan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CC[C@H]1C(=O)CC=C1CC[C@@H](O)CCc1ccccc1
InChIInChI=1S/C26H36O4/c1-20(2)30-26(29)13-9-4-3-8-12-24-22(16-19-25(24)28)15-18-23(27)17-14-21-10-6-5-7-11-21/h3,5-8,10-11,16,20,23-24,27H,4,9,12-15,17-19H2,1-2H3/t23-,24+/m0/s1
InChIKeyGVBDXBCBFCNWSK-BJKOFHAPSA-N
MW412.57 g/mol
LogP5.34
Rot. Bonds13

About propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate

propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 66692243) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID66692243
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Namepropan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CC[C@H]1C(=O)CC=C1CC[C@@H](O)CCc1ccccc1
InChIInChI=1S/C26H36O4/c1-20(2)30-26(29)13-9-4-3-8-12-24-22(16-19-25(24)28)15-18-23(27)17-14-21-10-6-5-7-11-21/h3,5-8,10-11,16,20,23-24,27H,4,9,12-15,17-19H2,1-2H3/t23-,24+/m0/s1
InChIKeyGVBDXBCBFCNWSK-BJKOFHAPSA-N
XLogP5.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70389922
propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 91445561
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
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-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041
butan-2-yl (Z)-7-[2-[(3R)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 59096047
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958049
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[1-[1-(1-hydroxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 126705938

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 66692243) is propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate is CC(C)OC(=O)CCCC=CC[C@H]1C(=O)CC=C1CC[C@@H](O)CCc1ccccc1.
What is the InChIKey of propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is GVBDXBCBFCNWSK-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H36O4/c1-20(2)30-26(29)13-9-4-3-8-12-24-22(16-19-25(24)28)15-18-23(27)17-14-21-10-6-5-7-11-21/h3,5-8,10-11,16,20,23-24,27H,4,9,12-15,17-19H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate?
propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 412.57 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 66692243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).