7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C31H45FO9 — CID 57063901

IUPAC7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](OCC(COc2ccc(F)cc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C31H45FO9/c32-22-13-15-23(16-14-22)38-20-24(40-29-11-5-7-17-36-29)21-39-31-25(9-3-1-2-4-10-28(34)35)26(33)19-27(31)41-30-12-6-8-18-37-30/h1,3,13-16,24-27,29-31,33H,2,4-12,17-21H2,(H,34,35)/t24?,25-,26-,27+,29?,30?,31+/m0/s1
InChIKeyBAPQJDWAAGWLEZ-LWXAHIQHSA-N
MW580.69 g/mol
LogP5.00
Rot. Bonds16

About 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 57063901) has the molecular formula C31H45FO9 and a molecular weight of 580.69 g/mol. Its IUPAC name is 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
PubChem CID57063901
Molecular FormulaC31H45FO9
Molecular Weight580.69 g/mol
Exact Mass580.30
IUPAC Name7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H](OCC(COc2ccc(F)cc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O
InChIInChI=1S/C31H45FO9/c32-22-13-15-23(16-14-22)38-20-24(40-29-11-5-7-17-36-29)21-39-31-25(9-3-1-2-4-10-28(34)35)26(33)19-27(31)41-30-12-6-8-18-37-30/h1,3,13-16,24-27,29-31,33H,2,4-12,17-21H2,(H,34,35)/t24?,25-,26-,27+,29?,30?,31+/m0/s1
InChIKeyBAPQJDWAAGWLEZ-LWXAHIQHSA-N
XLogP5.00
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 57063901) is 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@@H](OCC(COc2ccc(F)cc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1O.
What is the InChIKey of 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The InChIKey is BAPQJDWAAGWLEZ-LWXAHIQHSA-N. The full InChI is InChI=1S/C31H45FO9/c32-22-13-15-23(16-14-22)38-20-24(40-29-11-5-7-17-36-29)21-39-31-25(9-3-1-2-4-10-28(34)35)26(33)19-27(31)41-30-12-6-8-18-37-30/h1,3,13-16,24-27,29-31,33H,2,4-12,17-21H2,(H,34,35)/t24?,25-,26-,27+,29?,30?,31+/m0/s1.
What are the key properties of 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 580.69 g/mol, XLogP of 5.00, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,3R,5S)-2-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57063901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).