propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C28H42O6 — CID 139024558

IUPACpropan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESCC(=O)O[C@H]1C[C@@H](O)C(CC[C@@H](O)CCc2ccccc2)[C@H]1C/C=C\CCCC(=O)OC(C)C
InChIInChI=1S/C28H42O6/c1-20(2)33-28(32)14-10-5-4-9-13-25-24(26(31)19-27(25)34-21(3)29)18-17-23(30)16-15-22-11-7-6-8-12-22/h4,6-9,11-12,20,23-27,30-31H,5,10,13-19H2,1-3H3/b9-4-/t23-,24?,25+,26+,27-/m0/s1
InChIKeyIHOFBPSZBJEIAO-ZPPMKRAOSA-N
MW474.64 g/mol
LogP4.76
Rot. Bonds14

About propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 139024558) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
PubChem CID139024558
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Namepropan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESCC(=O)O[C@H]1C[C@@H](O)C(CC[C@@H](O)CCc2ccccc2)[C@H]1C/C=C\CCCC(=O)OC(C)C
InChIInChI=1S/C28H42O6/c1-20(2)33-28(32)14-10-5-4-9-13-25-24(26(31)19-27(25)34-21(3)29)18-17-23(30)16-15-22-11-7-6-8-12-22/h4,6-9,11-12,20,23-27,30-31H,5,10,13-19H2,1-3H3/b9-4-/t23-,24?,25+,26+,27-/m0/s1
InChIKeyIHOFBPSZBJEIAO-ZPPMKRAOSA-N
XLogP4.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.76
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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Launch Full Analysis

Related Compounds

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
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 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
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
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 91445561
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxycyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]oxycyclopentyl]hept-5-enoate
CID 159280659
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 140888325
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 139024558) is propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is CC(=O)O[C@H]1C[C@@H](O)C(CC[C@@H](O)CCc2ccccc2)[C@H]1C/C=C\CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The InChIKey is IHOFBPSZBJEIAO-ZPPMKRAOSA-N. The full InChI is InChI=1S/C28H42O6/c1-20(2)33-28(32)14-10-5-4-9-13-25-24(26(31)19-27(25)34-21(3)29)18-17-23(30)16-15-22-11-7-6-8-12-22/h4,6-9,11-12,20,23-27,30-31H,5,10,13-19H2,1-3H3/b9-4-/t23-,24?,25+,26+,27-/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 474.64 g/mol, XLogP of 4.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 139024558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).