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

C28H44O3 — CID 70958049

IUPACpropan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](C)CCc2ccccc2)[C@H](O)C[C@@H]1C
InChIInChI=1S/C28H44O3/c1-21(2)31-28(30)15-11-6-5-10-14-25-23(4)20-27(29)26(25)19-17-22(3)16-18-24-12-8-7-9-13-24/h5,7-10,12-13,21-23,25-27,29H,6,11,14-20H2,1-4H3/b10-5-/t22-,23-,25-,26+,27+/m0/s1
InChIKeyFVHNKXBYLLEPKI-IDKVKOMQSA-N
MW428.66 g/mol
LogP6.74
Rot. Bonds13

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

propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 70958049) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
PubChem CID70958049
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Namepropan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](C)CCc2ccccc2)[C@H](O)C[C@@H]1C
InChIInChI=1S/C28H44O3/c1-21(2)31-28(30)15-11-6-5-10-14-25-23(4)20-27(29)26(25)19-17-22(3)16-18-24-12-8-7-9-13-24/h5,7-10,12-13,21-23,25-27,29H,6,11,14-20H2,1-4H3/b10-5-/t22-,23-,25-,26+,27+/m0/s1
InChIKeyFVHNKXBYLLEPKI-IDKVKOMQSA-N
XLogP6.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041
deuterio(fluoro)methane;(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoic acid;(Z)-7-[(1R,2S,3R,5S)-5-hydroxy-3-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoic acid;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5S)-5-hydroxy-3-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157495439
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-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate
CID 118530939
(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-methylcyclopentyl]hept-5-enoic acid
CID 118372718
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 (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-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 118634061
7-[5-hydroxy-2-(3-hydroxy-5-phenylpentyl)-3-methylcyclopentyl]hept-5-enoic acid
CID 123405153
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The IUPAC name of 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) is propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](C)CCc2ccccc2)[C@H](O)C[C@@H]1C.
What is the InChIKey of propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The InChIKey is FVHNKXBYLLEPKI-IDKVKOMQSA-N. The full InChI is InChI=1S/C28H44O3/c1-21(2)31-28(30)15-11-6-5-10-14-25-23(4)20-27(29)26(25)19-17-22(3)16-18-24-12-8-7-9-13-24/h5,7-10,12-13,21-23,25-27,29H,6,11,14-20H2,1-4H3/b10-5-/t22-,23-,25-,26+,27+/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 428.66 g/mol, XLogP of 6.74, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70958049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).