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

C30H48F2O7 — CID 67703209

IUPAC(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCCCC(F)(F)C(=O)CCC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C30H48F2O7/c1-2-18-30(31,32)26(33)14-11-13-23-22(12-5-3-4-6-15-27(34)35)24(38-28-16-7-9-19-36-28)21-25(23)39-29-17-8-10-20-37-29/h3,5,22-25,28-29H,2,4,6-21H2,1H3,(H,34,35)/b5-3-/t22-,23-,24+,25-,28?,29?/m1/s1
InChIKeyYRVKQMTTXMPEDP-SMZLRKAKSA-N
MW558.70 g/mol
LogP6.82
Rot. Bonds17

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

(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 67703209) has the molecular formula C30H48F2O7 and a molecular weight of 558.70 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
PubChem CID67703209
Molecular FormulaC30H48F2O7
Molecular Weight558.70 g/mol
Exact Mass558.34
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCCCC(F)(F)C(=O)CCC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C30H48F2O7/c1-2-18-30(31,32)26(33)14-11-13-23-22(12-5-3-4-6-15-27(34)35)24(38-28-16-7-9-19-36-28)21-25(23)39-29-17-8-10-20-37-29/h3,5,22-25,28-29H,2,4,6-21H2,1H3,(H,34,35)/b5-3-/t22-,23-,24+,25-,28?,29?/m1/s1
InChIKeyYRVKQMTTXMPEDP-SMZLRKAKSA-N
XLogP6.82
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 ≤ 56.82
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'}

Analyze (Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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 (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
(Z)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorooctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 166451449
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
CID 86757020
CID 86757020
(Z)-9-[(1R,2R,5S)-2-(4,4-difluoro-1-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoic acid
CID 67635587
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 87567584
7-[(2R,3R,5S)-2-(4,4-difluoro-7-methyl-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 162547036
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 57264714
7-[(1S,2S,3S,5R)-2-(methylamino)-3-(oxan-2-yloxy)-5-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 54567887
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoct-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90964614

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is CCCC(F)(F)C(=O)CCC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The InChIKey is YRVKQMTTXMPEDP-SMZLRKAKSA-N. The full InChI is InChI=1S/C30H48F2O7/c1-2-18-30(31,32)26(33)14-11-13-23-22(12-5-3-4-6-15-27(34)35)24(38-28-16-7-9-19-36-28)21-25(23)39-29-17-8-10-20-37-29/h3,5,22-25,28-29H,2,4,6-21H2,1H3,(H,34,35)/b5-3-/t22-,23-,24+,25-,28?,29?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 558.70 g/mol, XLogP of 6.82, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67703209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).