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

C30H48F2O7 — CID 90801439

IUPAC7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC=C1[C@@H](CCCCCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C30H48F2O7/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/h16,22,24-25,28-29H,2-15,17-21H2,1H3,(H,34,35)/t22-,24+,25-,28?,29?/m1/s1
InChIKeyCZGCSYGWTYMAII-MCZJKALNSA-N
MW558.70 g/mol
LogP6.97
Rot. Bonds17

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

7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid (PubChem CID 90801439) has the molecular formula C30H48F2O7 and a molecular weight of 558.70 g/mol. Its IUPAC name is 7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
PubChem CID90801439
Molecular FormulaC30H48F2O7
Molecular Weight558.70 g/mol
Exact Mass558.34
IUPAC Name7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESCCCCC(F)(F)C(=O)CC=C1[C@@H](CCCCCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C30H48F2O7/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/h16,22,24-25,28-29H,2-15,17-21H2,1H3,(H,34,35)/t22-,24+,25-,28?,29?/m1/s1
InChIKeyCZGCSYGWTYMAII-MCZJKALNSA-N
XLogP6.97
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
methyl 7-[(1R,3R,5S)-5-acetyloxy-2-(4,4-difluoro-3-oxo-4-phenylbutylidene)-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 91461849
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoct-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90964614
7-[(1R,2R,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoic acid
CID 123625827
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 162547036
(Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 67635587
(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
CID 11015653
(Z)-7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15222228
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
CID 58749586
CID 58749586
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid (CID 90801439) is 7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid is CCCCC(F)(F)C(=O)CC=C1[C@@H](CCCCCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The InChIKey is CZGCSYGWTYMAII-MCZJKALNSA-N. The full InChI is InChI=1S/C30H48F2O7/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/h16,22,24-25,28-29H,2-15,17-21H2,1H3,(H,34,35)/t22-,24+,25-,28?,29?/m1/s1.
What are the key properties of 7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid has a molecular weight of 558.70 g/mol, XLogP of 6.97, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3R,5S)-2-(4,4-difluoro-3-oxooctylidene)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid is sourced from PubChem (CID 90801439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).