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

C22H26O5 — CID 11955337

IUPACmethyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc2c(c1)CCC2=O
InChIInChI=1S/C22H26O5/c1-27-21(26)7-5-3-2-4-6-17-19(24)13-20(25)22(17)15-8-10-16-14(12-15)9-11-18(16)23/h2,4,8,10,12,17,20,22,25H,3,5-7,9,11,13H2,1H3/b4-2-/t17-,20+,22+/m0/s1
InChIKeyNEJXWLUELALZHN-MNJOZVQWSA-N
MW370.45 g/mol
LogP3.14
Rot. Bonds7

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

methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate (PubChem CID 11955337) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate
PubChem CID11955337
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Namemethyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc2c(c1)CCC2=O
InChIInChI=1S/C22H26O5/c1-27-21(26)7-5-3-2-4-6-17-19(24)13-20(25)22(17)15-8-10-16-14(12-15)9-11-18(16)23/h2,4,8,10,12,17,20,22,25H,3,5-7,9,11,13H2,1H3/b4-2-/t17-,20+,22+/m0/s1
InChIKeyNEJXWLUELALZHN-MNJOZVQWSA-N
XLogP3.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.14
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

(Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid
CID 11955276
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate
CID 23549474
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 129189371
methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
CID 91163041
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-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
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,2R,3R)-2-[3-(4-fluorophenoxy)-2-hydroxypropoxy]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 54199813
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate
CID 70590110
methyl 7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 54394928

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate (CID 11955337) is methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc2c(c1)CCC2=O.
What is the InChIKey of methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate?
The InChIKey is NEJXWLUELALZHN-MNJOZVQWSA-N. The full InChI is InChI=1S/C22H26O5/c1-27-21(26)7-5-3-2-4-6-17-19(24)13-20(25)22(17)15-8-10-16-14(12-15)9-11-18(16)23/h2,4,8,10,12,17,20,22,25H,3,5-7,9,11,13H2,1H3/b4-2-/t17-,20+,22+/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate has a molecular weight of 370.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 11955337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).