7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid

C32H41FO8 — CID 22840938

IUPAC7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
SMILESO=C(O)CCC=C=CC[C@H]1C(=O)CC(OC2CCCCO2)[C@@H]1C=CC(COc1cccc(F)c1)OC1CCCCO1
InChIInChI=1S/C32H41FO8/c33-23-10-9-11-24(20-23)39-22-25(40-31-14-5-7-18-37-31)16-17-27-26(12-3-1-2-4-13-30(35)36)28(34)21-29(27)41-32-15-6-8-19-38-32/h2-3,9-11,16-17,20,25-27,29,31-32H,4-8,12-15,18-19,21-22H2,(H,35,36)/t1?,25?,26-,27-,29?,31?,32?/m1/s1
InChIKeyRTTQKUPCRWUJNG-KPBPWKJQSA-N
MW572.67 g/mol
LogP5.76
Rot. Bonds14

About 7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid

7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid (PubChem CID 22840938) has the molecular formula C32H41FO8 and a molecular weight of 572.67 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
PubChem CID22840938
Molecular FormulaC32H41FO8
Molecular Weight572.67 g/mol
Exact Mass572.28
IUPAC Name7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
SMILESO=C(O)CCC=C=CC[C@H]1C(=O)CC(OC2CCCCO2)[C@@H]1C=CC(COc1cccc(F)c1)OC1CCCCO1
InChIInChI=1S/C32H41FO8/c33-23-10-9-11-24(20-23)39-22-25(40-31-14-5-7-18-37-31)16-17-27-26(12-3-1-2-4-13-30(35)36)28(34)21-29(27)41-32-15-6-8-19-38-32/h2-3,9-11,16-17,20,25-27,29,31-32H,4-8,12-15,18-19,21-22H2,(H,35,36)/t1?,25?,26-,27-,29?,31?,32?/m1/s1
InChIKeyRTTQKUPCRWUJNG-KPBPWKJQSA-N
XLogP5.76
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The IUPAC name of 7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid (CID 22840938) is 7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid is O=C(O)CCC=C=CC[C@H]1C(=O)CC(OC2CCCCO2)[C@@H]1C=CC(COc1cccc(F)c1)OC1CCCCO1.
What is the InChIKey of 7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
The InChIKey is RTTQKUPCRWUJNG-KPBPWKJQSA-N. The full InChI is InChI=1S/C32H41FO8/c33-23-10-9-11-24(20-23)39-22-25(40-31-14-5-7-18-37-31)16-17-27-26(12-3-1-2-4-13-30(35)36)28(34)21-29(27)41-32-15-6-8-19-38-32/h2-3,9-11,16-17,20,25-27,29,31-32H,4-8,12-15,18-19,21-22H2,(H,35,36)/t1?,25?,26-,27-,29?,31?,32?/m1/s1.
What are the key properties of 7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid?
7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid has a molecular weight of 572.67 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[4-(3-fluorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid is sourced from PubChem (CID 22840938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).