methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate

C33H43FO8 — CID 88602941

IUPACmethyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate
SMILESCOC(=O)C(CC=C=CC[C@H]1C(=O)CC[C@@H]1/C=C/CCOc1ccc(F)cc1)(OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H43FO8/c1-37-32(36)33(41-30-13-5-9-23-39-30,42-31-14-6-10-24-40-31)21-7-2-3-12-28-25(15-20-29(28)35)11-4-8-22-38-27-18-16-26(34)17-19-27/h3-4,7,11,16-19,25,28,30-31H,5-6,8-10,12-15,20-24H2,1H3/b11-4+/t2?,25-,28+,30?,31?,33?/m0/s1
InChIKeyDPRBUAXUAARWHH-JEXPBKHBSA-N
MW586.70 g/mol
LogP6.19
Rot. Bonds14

About methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate

methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate (PubChem CID 88602941) has the molecular formula C33H43FO8 and a molecular weight of 586.70 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate
PubChem CID88602941
Molecular FormulaC33H43FO8
Molecular Weight586.70 g/mol
Exact Mass586.29
IUPAC Namemethyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate
SMILESCOC(=O)C(CC=C=CC[C@H]1C(=O)CC[C@@H]1/C=C/CCOc1ccc(F)cc1)(OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C33H43FO8/c1-37-32(36)33(41-30-13-5-9-23-39-30,42-31-14-6-10-24-40-31)21-7-2-3-12-28-25(15-20-29(28)35)11-4-8-22-38-27-18-16-26(34)17-19-27/h3-4,7,11,16-19,25,28,30-31H,5-6,8-10,12-15,20-24H2,1H3/b11-4+/t2?,25-,28+,30?,31?,33?/m0/s1
InChIKeyDPRBUAXUAARWHH-JEXPBKHBSA-N
XLogP6.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate?
The IUPAC name of 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) is methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate is COC(=O)C(CC=C=CC[C@H]1C(=O)CC[C@@H]1/C=C/CCOc1ccc(F)cc1)(OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate?
The InChIKey is DPRBUAXUAARWHH-JEXPBKHBSA-N. The full InChI is InChI=1S/C33H43FO8/c1-37-32(36)33(41-30-13-5-9-23-39-30,42-31-14-6-10-24-40-31)21-7-2-3-12-28-25(15-20-29(28)35)11-4-8-22-38-27-18-16-26(34)17-19-27/h3-4,7,11,16-19,25,28,30-31H,5-6,8-10,12-15,20-24H2,1H3/b11-4+/t2?,25-,28+,30?,31?,33?/m0/s1.
What are the key properties of methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate?
methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate has a molecular weight of 586.70 g/mol, XLogP of 6.19, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoate is sourced from PubChem (CID 88602941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).