7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid

C25H35O6P — CID 11385694

IUPAC7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid
SMILESCOC(/C=C/[C@H]1C(OC)CC(=O)[C@@H]1CC=C=CCCCP(C)(=O)O)COc1ccccc1
InChIInChI=1S/C25H35O6P/c1-29-21(19-31-20-12-8-7-9-13-20)15-16-23-22(24(26)18-25(23)30-2)14-10-5-4-6-11-17-32(3,27)28/h4,7-10,12-13,15-16,21-23,25H,6,11,14,17-19H2,1-3H3,(H,27,28)/b16-15+/t5?,21?,22-,23-,25?/m1/s1
InChIKeyQIWOHZZJWAIOLJ-OAHWHONVSA-N
MW462.52 g/mol
LogP4.64
Rot. Bonds13

About 7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid

7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid (PubChem CID 11385694) has the molecular formula C25H35O6P and a molecular weight of 462.52 g/mol. Its IUPAC name is 7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid.

Molecular Properties

Compound Name7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid
PubChem CID11385694
Molecular FormulaC25H35O6P
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC Name7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid
SMILESCOC(/C=C/[C@H]1C(OC)CC(=O)[C@@H]1CC=C=CCCCP(C)(=O)O)COc1ccccc1
InChIInChI=1S/C25H35O6P/c1-29-21(19-31-20-12-8-7-9-13-20)15-16-23-22(24(26)18-25(23)30-2)14-10-5-4-6-11-17-32(3,27)28/h4,7-10,12-13,15-16,21-23,25H,6,11,14,17-19H2,1-3H3,(H,27,28)/b16-15+/t5?,21?,22-,23-,25?/m1/s1
InChIKeyQIWOHZZJWAIOLJ-OAHWHONVSA-N
XLogP4.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.64
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
CID 54207505
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)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88643364
[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enyl]-methylphosphinic acid
CID 102305177
ethyl-[6-[(1R,2R,3R)-3-methoxy-2-[(3S)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hexyl]phosphinic acid
CID 90952630
methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate
CID 88518648
(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,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
7-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88627155
methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate
CID 67896078
6-[(1R,2R,3R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl-methylphosphinic acid
CID 90773812

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid?
The IUPAC name of 7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid (CID 11385694) is 7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid.
What is the SMILES notation for 7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid?
The canonical SMILES for 7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid is COC(/C=C/[C@H]1C(OC)CC(=O)[C@@H]1CC=C=CCCCP(C)(=O)O)COc1ccccc1.
What is the InChIKey of 7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid?
The InChIKey is QIWOHZZJWAIOLJ-OAHWHONVSA-N. The full InChI is InChI=1S/C25H35O6P/c1-29-21(19-31-20-12-8-7-9-13-20)15-16-23-22(24(26)18-25(23)30-2)14-10-5-4-6-11-17-32(3,27)28/h4,7-10,12-13,15-16,21-23,25H,6,11,14,17-19H2,1-3H3,(H,27,28)/b16-15+/t5?,21?,22-,23-,25?/m1/s1.
What are the key properties of 7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid?
7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid has a molecular weight of 462.52 g/mol, XLogP of 4.64, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-3-methoxy-2-[(E)-3-methoxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienyl-methylphosphinic acid is sourced from PubChem (CID 11385694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).