methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate

C24H30O5 — CID 88680782

IUPACmethyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
SMILESCOC(=O)C(O)CC=C=CC[C@H]1C(=O)CC[C@@H]1/C=C/CCOc1cccc(C)c1
InChIInChI=1S/C24H30O5/c1-18-9-8-11-20(17-18)29-16-7-6-10-19-14-15-22(25)21(19)12-4-3-5-13-23(26)24(27)28-2/h4-6,8-11,17,19,21,23,26H,7,12-16H2,1-2H3/b10-6+/t3?,19-,21+,23?/m0/s1
InChIKeyHVCHUWJDVAMJRJ-UWNFVBBVSA-N
MW398.50 g/mol
LogP3.94
Rot. Bonds10

About methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate

methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate (PubChem CID 88680782) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
PubChem CID88680782
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Namemethyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
SMILESCOC(=O)C(O)CC=C=CC[C@H]1C(=O)CC[C@@H]1/C=C/CCOc1cccc(C)c1
InChIInChI=1S/C24H30O5/c1-18-9-8-11-20(17-18)29-16-7-6-10-19-14-15-22(25)21(19)12-4-3-5-13-23(26)24(27)28-2/h4-6,8-11,17,19,21,23,26H,7,12-16H2,1-2H3/b10-6+/t3?,19-,21+,23?/m0/s1
InChIKeyHVCHUWJDVAMJRJ-UWNFVBBVSA-N
XLogP3.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.94
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

2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid
CID 18638381
methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate
CID 88602941
(3aR,6aS)-4-[(E)-4-(3-methylphenoxy)but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 177175748
(2R)-N-[2-(3-methylphenoxy)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95159054
4-(3-methylphenoxy)-N-(6-oxopiperidin-3-yl)butanamide
CID 62490445
methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 57203574
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(3-methylphenoxy)butanamide;hydrochloride
CID 119457110
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
N-(2-hydroxycyclohexyl)-4-(3-methylphenoxy)butanamide
CID 62365265
N'-[4-(3-methylphenoxy)butanoyl]cyclopropanecarbohydrazide
CID 26798980
5-(3-methylphenoxy)-N-pyrrolidin-3-ylpentanamide
CID 119451072
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate?
The IUPAC name of methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate (CID 88680782) is methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate.
What is the SMILES notation for methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate?
The canonical SMILES for methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate is COC(=O)C(O)CC=C=CC[C@H]1C(=O)CC[C@@H]1/C=C/CCOc1cccc(C)c1.
What is the InChIKey of methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate?
The InChIKey is HVCHUWJDVAMJRJ-UWNFVBBVSA-N. The full InChI is InChI=1S/C24H30O5/c1-18-9-8-11-20(17-18)29-16-7-6-10-19-14-15-22(25)21(19)12-4-3-5-13-23(26)24(27)28-2/h4-6,8-11,17,19,21,23,26H,7,12-16H2,1-2H3/b10-6+/t3?,19-,21+,23?/m0/s1.
What are the key properties of methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate?
methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate has a molecular weight of 398.50 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-7-[(1R,2R)-2-[(E)-4-(3-methylphenoxy)but-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate is sourced from PubChem (CID 88680782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).