methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate

C25H32O5 — CID 88518648

IUPACmethyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate
SMILESCC[C@@H]1CC(=O)[C@H](CC=C=CCC(O)C(=O)OC)[C@H]1/C=C/CCOc1ccccc1
InChIInChI=1S/C25H32O5/c1-3-19-18-24(27)22(15-8-5-9-16-23(26)25(28)29-2)21(19)14-10-11-17-30-20-12-6-4-7-13-20/h4,6-10,12-14,19,21-23,26H,3,11,15-18H2,1-2H3/b14-10+/t5?,19-,21+,22-,23?/m1/s1
InChIKeyTWNYSGHFRXXYSP-FOZGFYKKSA-N
MW412.53 g/mol
LogP4.27
Rot. Bonds11

About methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate

methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate (PubChem CID 88518648) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate
PubChem CID88518648
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Namemethyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate
SMILESCC[C@@H]1CC(=O)[C@H](CC=C=CCC(O)C(=O)OC)[C@H]1/C=C/CCOc1ccccc1
InChIInChI=1S/C25H32O5/c1-3-19-18-24(27)22(15-8-5-9-16-23(26)25(28)29-2)21(19)14-10-11-17-30-20-12-6-4-7-13-20/h4,6-10,12-14,19,21-23,26H,3,11,15-18H2,1-2H3/b14-10+/t5?,19-,21+,22-,23?/m1/s1
InChIKeyTWNYSGHFRXXYSP-FOZGFYKKSA-N
XLogP4.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.27
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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Launch Full Analysis

Related Compounds

methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
CID 88680782
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
CID 54207505
2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid
CID 18638381
methyl 2-bromo-7-[(1R,2R,3R)-2-[(E)-but-1-enyl]-3-methyl-5-oxocyclopentyl]-3-(16O)oxidanyl-2-phenoxyhepta-4,5-dienoate
CID 88518585
7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88722768
7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid
CID 11385694
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoate
CID 139594458
methyl 7-[3,5-dihydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoate
CID 13362237
(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 7-[(1R,2R)-2-[(E)-but-1-enyl]-5-oxocyclopentyl]-2-chloro-3,3-bis(16O)(oxidanyl)-2-phenoxyhepta-4,5-dienoate
CID 88518655
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
(Z)-2-hydroxy-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,5Z)-octa-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91873697

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate (CID 88518648) is methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate is CC[C@@H]1CC(=O)[C@H](CC=C=CCC(O)C(=O)OC)[C@H]1/C=C/CCOc1ccccc1.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate?
The InChIKey is TWNYSGHFRXXYSP-FOZGFYKKSA-N. The full InChI is InChI=1S/C25H32O5/c1-3-19-18-24(27)22(15-8-5-9-16-23(26)25(28)29-2)21(19)14-10-11-17-30-20-12-6-4-7-13-20/h4,6-10,12-14,19,21-23,26H,3,11,15-18H2,1-2H3/b14-10+/t5?,19-,21+,22-,23?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate?
methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate has a molecular weight of 412.53 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate is sourced from PubChem (CID 88518648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).