7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid

C30H50F2O7 — CID 58657876

IUPAC7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C30H50F2O7/c1-2-3-18-30(31,32)26(33)17-16-23-22(12-6-4-5-7-13-27(34)35)24(38-28-14-8-10-19-36-28)21-25(23)39-29-15-9-11-20-37-29/h22-25,28-29H,2-21H2,1H3,(H,34,35)/t22-,23-,24+,25-,28?,29?/m1/s1
InChIKeyMMJKWLHSOALRQV-CUJXRWEJSA-N
MW560.72 g/mol
LogP7.05
Rot. Bonds18

About 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid (PubChem CID 58657876) has the molecular formula C30H50F2O7 and a molecular weight of 560.72 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
PubChem CID58657876
Molecular FormulaC30H50F2O7
Molecular Weight560.72 g/mol
Exact Mass560.35
IUPAC Name7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C30H50F2O7/c1-2-3-18-30(31,32)26(33)17-16-23-22(12-6-4-5-7-13-27(34)35)24(38-28-14-8-10-19-36-28)21-25(23)39-29-15-9-11-20-37-29/h22-25,28-29H,2-21H2,1H3,(H,34,35)/t22-,23-,24+,25-,28?,29?/m1/s1
InChIKeyMMJKWLHSOALRQV-CUJXRWEJSA-N
XLogP7.05
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid (CID 58657876) is 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid is CCCCC(F)(F)C(=O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The InChIKey is MMJKWLHSOALRQV-CUJXRWEJSA-N. The full InChI is InChI=1S/C30H50F2O7/c1-2-3-18-30(31,32)26(33)17-16-23-22(12-6-4-5-7-13-27(34)35)24(38-28-14-8-10-19-36-28)21-25(23)39-29-15-9-11-20-37-29/h22-25,28-29H,2-21H2,1H3,(H,34,35)/t22-,23-,24+,25-,28?,29?/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid has a molecular weight of 560.72 g/mol, XLogP of 7.05, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid is sourced from PubChem (CID 58657876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).