7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate

C25H34O5 — CID 57022432

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
SMILESCC(=O)OCCCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C25H34O5/c1-19(26)30-17-9-4-2-3-8-12-22-23(25(29)18-24(22)28)16-15-21(27)14-13-20-10-6-5-7-11-20/h3,5-8,10-11,15-16,21-23,25,27,29H,2,4,9,12-14,17-18H2,1H3/t21-,22+,23+,25+/m0/s1
InChIKeyGSXQAIVYIOFMNN-XJTUCQONSA-N
MW414.54 g/mol
LogP3.78
Rot. Bonds12

About 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate (PubChem CID 57022432) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
PubChem CID57022432
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
SMILESCC(=O)OCCCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C25H34O5/c1-19(26)30-17-9-4-2-3-8-12-22-23(25(29)18-24(22)28)16-15-21(27)14-13-20-10-6-5-7-11-20/h3,5-8,10-11,15-16,21-23,25,27,29H,2,4,9,12-14,17-18H2,1H3/t21-,22+,23+,25+/m0/s1
InChIKeyGSXQAIVYIOFMNN-XJTUCQONSA-N
XLogP3.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 162300927
4-[7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57100557
(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 10181497
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] decanoate
CID 70566710
7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 54240635
(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 66602829
7-[(1R,2R,3R)-2-[5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000496
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186
[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enyl] N-phenylcarbamate
CID 70566671

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate?
The IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate (CID 57022432) is 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate is CC(=O)OCCCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate?
The InChIKey is GSXQAIVYIOFMNN-XJTUCQONSA-N. The full InChI is InChI=1S/C25H34O5/c1-19(26)30-17-9-4-2-3-8-12-22-23(25(29)18-24(22)28)16-15-21(27)14-13-20-10-6-5-7-11-20/h3,5-8,10-11,15-16,21-23,25,27,29H,2,4,9,12-14,17-18H2,1H3/t21-,22+,23+,25+/m0/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate?
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate has a molecular weight of 414.54 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate is sourced from PubChem (CID 57022432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).