[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate

C23H40O6 — CID 88765517

IUPAC[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate
SMILESCCCCC[C@H](O)CC[C@@H]1[C@@H](CCC/C=C/C=C/OC(=O)COC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H40O6/c1-3-4-8-11-18(24)13-14-20-19(21(25)16-22(20)26)12-9-6-5-7-10-15-29-23(27)17-28-2/h5,7,10,15,18-22,24-26H,3-4,6,8-9,11-14,16-17H2,1-2H3/b7-5+,15-10+/t18-,19+,20+,21-,22+/m0/s1
InChIKeyUADIZBGVLVJFQN-IYYDTHCTSA-N
MW412.57 g/mol
LogP3.50
Rot. Bonds15

About [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate

[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate (PubChem CID 88765517) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate
PubChem CID88765517
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate
SMILESCCCCC[C@H](O)CC[C@@H]1[C@@H](CCC/C=C/C=C/OC(=O)COC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H40O6/c1-3-4-8-11-18(24)13-14-20-19(21(25)16-22(20)26)12-9-6-5-7-10-15-29-23(27)17-28-2/h5,7,10,15,18-22,24-26H,3-4,6,8-9,11-14,16-17H2,1-2H3/b7-5+,15-10+/t18-,19+,20+,21-,22+/m0/s1
InChIKeyUADIZBGVLVJFQN-IYYDTHCTSA-N
XLogP3.50
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate with MolForge

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Related Compounds

4-[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloctyl]cyclopentyl]hepta-1,3-dienoxy]-4-oxobutanoic acid
CID 88764871
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde
CID 22822598
methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate
CID 70621342
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 54157203
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
2-[(Z)-[3-hydroxy-2-(3-hydroxyoctyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687341
methyl 8-hydroxyoctadeca-2,4-dienoate
CID 90770344
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate?
The IUPAC name of [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate (CID 88765517) is [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate.
What is the SMILES notation for [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate?
The canonical SMILES for [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate is CCCCC[C@H](O)CC[C@@H]1[C@@H](CCC/C=C/C=C/OC(=O)COC)[C@@H](O)C[C@H]1O.
What is the InChIKey of [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate?
The InChIKey is UADIZBGVLVJFQN-IYYDTHCTSA-N. The full InChI is InChI=1S/C23H40O6/c1-3-4-8-11-18(24)13-14-20-19(21(25)16-22(20)26)12-9-6-5-7-10-15-29-23(27)17-28-2/h5,7,10,15,18-22,24-26H,3-4,6,8-9,11-14,16-17H2,1-2H3/b7-5+,15-10+/t18-,19+,20+,21-,22+/m0/s1.
What are the key properties of [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate?
[(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate has a molecular weight of 412.57 g/mol, XLogP of 3.50, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]hepta-1,3-dienyl] 2-methoxyacetate is sourced from PubChem (CID 88765517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).