methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate

C20H26O5 — CID 67527532

IUPACmethyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1COc1ccccc1
InChIInChI=1S/C20H26O5/c1-24-20(23)12-8-3-2-7-11-16-17(19(22)13-18(16)21)14-25-15-9-5-4-6-10-15/h2,4-7,9-10,16-17,19,22H,3,8,11-14H2,1H3/t16-,17-,19-/m1/s1
InChIKeyLCAUWKPDKDJTJZ-ZHALLVOQSA-N
MW346.42 g/mol
LogP2.92
Rot. Bonds9

About methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate

methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate (PubChem CID 67527532) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
PubChem CID67527532
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namemethyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1COc1ccccc1
InChIInChI=1S/C20H26O5/c1-24-20(23)12-8-3-2-7-11-16-17(19(22)13-18(16)21)14-25-15-9-5-4-6-10-15/h2,4-7,9-10,16-17,19,22H,3,8,11-14H2,1H3/t16-,17-,19-/m1/s1
InChIKeyLCAUWKPDKDJTJZ-ZHALLVOQSA-N
XLogP2.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
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

7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate
CID 158901397
methyl 7-[(1R,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 54199813
(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate
CID 70377877
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70606675
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 123232448
methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate
CID 11955337
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate
CID 70590110
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate (CID 67527532) is methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1COc1ccccc1.
What is the InChIKey of methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate?
The InChIKey is LCAUWKPDKDJTJZ-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H26O5/c1-24-20(23)12-8-3-2-7-11-16-17(19(22)13-18(16)21)14-25-15-9-5-4-6-10-15/h2,4-7,9-10,16-17,19,22H,3,8,11-14H2,1H3/t16-,17-,19-/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate has a molecular weight of 346.42 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 67527532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).