methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate

C25H33NO8 — CID 67896078

IUPACmethyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CCCC(=O)CC[C@H]1C(=O)CC(O)[C@@H]1/C=C/C(O)COc1ccccc1
InChIInChI=1S/C25H33NO8/c1-33-25(32)15-26-24(31)9-5-6-17(27)10-12-20-21(23(30)14-22(20)29)13-11-18(28)16-34-19-7-3-2-4-8-19/h2-4,7-8,11,13,18,20-21,23,28,30H,5-6,9-10,12,14-16H2,1H3,(H,26,31)/b13-11+/t18?,20-,21-,23?/m1/s1
InChIKeyWSLBTTIQWHNYKA-JFPMZTTDSA-N
MW475.54 g/mol
LogP1.36
Rot. Bonds14

About methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate

methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate (PubChem CID 67896078) has the molecular formula C25H33NO8 and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate
PubChem CID67896078
Molecular FormulaC25H33NO8
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Namemethyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CCCC(=O)CC[C@H]1C(=O)CC(O)[C@@H]1/C=C/C(O)COc1ccccc1
InChIInChI=1S/C25H33NO8/c1-33-25(32)15-26-24(31)9-5-6-17(27)10-12-20-21(23(30)14-22(20)29)13-11-18(28)16-34-19-7-3-2-4-8-19/h2-4,7-8,11,13,18,20-21,23,28,30H,5-6,9-10,12,14-16H2,1H3,(H,26,31)/b13-11+/t18?,20-,21-,23?/m1/s1
InChIKeyWSLBTTIQWHNYKA-JFPMZTTDSA-N
XLogP1.36
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate with MolForge

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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
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
7-[(1R,2R,3S)-3-hydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88722768
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]hepta-3,5-dienoate
CID 53436812
(4S,5S)-5-hydroxy-4-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 177418711
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
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729
(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 57045004
methyl 5-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]pentanoate
CID 15928866
methyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 69048285

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate?
The IUPAC name of methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate (CID 67896078) is methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate is COC(=O)CNC(=O)CCCC(=O)CC[C@H]1C(=O)CC(O)[C@@H]1/C=C/C(O)COc1ccccc1.
What is the InChIKey of methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate?
The InChIKey is WSLBTTIQWHNYKA-JFPMZTTDSA-N. The full InChI is InChI=1S/C25H33NO8/c1-33-25(32)15-26-24(31)9-5-6-17(27)10-12-20-21(23(30)14-22(20)29)13-11-18(28)16-34-19-7-3-2-4-8-19/h2-4,7-8,11,13,18,20-21,23,28,30H,5-6,9-10,12,14-16H2,1H3,(H,26,31)/b13-11+/t18?,20-,21-,23?/m1/s1.
What are the key properties of methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate?
methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate has a molecular weight of 475.54 g/mol, XLogP of 1.36, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]-5-oxoheptanoyl]amino]acetate is sourced from PubChem (CID 67896078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).