trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate

C24H36O5 — CID 58535031

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCCCC(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C24H36O5/c1-4-7-8-9-10-11-12-21(26)19-13-18(25)14-20(19)22(27)16-24(15-17(24)5-2)23(28)29-6-3/h4-5,17-20,25H,1-2,6-16H2,3H3/t17-,18-,19-,20-,24-/m1/s1
InChIKeyPYGXPZRABDQIIB-UFUUVDDWSA-N
MW404.55 g/mol
LogP4.18
Rot. Bonds14

About trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 58535031) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID58535031
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC=CCCCCCCC(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C24H36O5/c1-4-7-8-9-10-11-12-21(26)19-13-18(25)14-20(19)22(27)16-24(15-17(24)5-2)23(28)29-6-3/h4-5,17-20,25H,1-2,6-16H2,3H3/t17-,18-,19-,20-,24-/m1/s1
InChIKeyPYGXPZRABDQIIB-UFUUVDDWSA-N
XLogP4.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.18
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

trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58535000
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-hydroxycyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate;trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(5-phenyltetrazol-2-yl)cyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158884462
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 59148043
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58192155
(1R,2R,4S)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-N-hex-5-enyl-4-hydroxy-N-methylcyclopentane-1-carboxamide
CID 159910147
methyl (2S)-2-ethenyl-1-[2-[(2S,4R)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 157173678
ethyl hept-6-enoate
CID 560341
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 66871266
deca-1,9-diene;ethyl carbamate
CID 158614970
ethyl 3-oxodec-9-enoate
CID 10036105
[(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate
CID 149032249

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate (CID 58535031) is trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate is C=CCCCCCCC(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is PYGXPZRABDQIIB-UFUUVDDWSA-N. The full InChI is InChI=1S/C24H36O5/c1-4-7-8-9-10-11-12-21(26)19-13-18(25)14-20(19)22(27)16-24(15-17(24)5-2)23(28)29-6-3/h4-5,17-20,25H,1-2,6-16H2,3H3/t17-,18-,19-,20-,24-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 404.55 g/mol, XLogP of 4.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(1R,2R,4R)-4-hydroxy-2-non-8-enoylcyclopentyl]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58535031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).