(Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate

C27H41F2O6- — CID 149436414

IUPAC(Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@H](C/C=C\CCCCCC(=O)[O-])C(=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H42F2O6/c1-2-3-17-27(28,29)24(31)16-15-21-20(12-8-6-4-5-7-9-13-25(32)33)22(30)19-23(21)35-26-14-10-11-18-34-26/h6,8,20-21,23,26H,2-5,7,9-19H2,1H3,(H,32,33)/p-1/b8-6-/t20-,21+,23+,26?/m0/s1
InChIKeyDQJRKTRXMBKCQY-FQUABYBXSA-M
MW499.62 g/mol
LogP4.92
Rot. Bonds17

About (Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate

(Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate (PubChem CID 149436414) has the molecular formula C27H41F2O6- and a molecular weight of 499.62 g/mol. Its IUPAC name is (Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate.

Molecular Properties

Compound Name(Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
PubChem CID149436414
Molecular FormulaC27H41F2O6-
Molecular Weight499.62 g/mol
Exact Mass499.29
IUPAC Name(Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@H](C/C=C\CCCCCC(=O)[O-])C(=O)C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H42F2O6/c1-2-3-17-27(28,29)24(31)16-15-21-20(12-8-6-4-5-7-9-13-25(32)33)22(30)19-23(21)35-26-14-10-11-18-34-26/h6,8,20-21,23,26H,2-5,7,9-19H2,1H3,(H,32,33)/p-1/b8-6-/t20-,21+,23+,26?/m0/s1
InChIKeyDQJRKTRXMBKCQY-FQUABYBXSA-M
XLogP4.92
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate?
The IUPAC name of (Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate (CID 149436414) is (Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate.
What is the SMILES notation for (Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate?
The canonical SMILES for (Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate is CCCCC(F)(F)C(=O)CC[C@@H]1[C@H](C/C=C\CCCCCC(=O)[O-])C(=O)C[C@H]1OC1CCCCO1.
What is the InChIKey of (Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate?
The InChIKey is DQJRKTRXMBKCQY-FQUABYBXSA-M. The full InChI is InChI=1S/C27H42F2O6/c1-2-3-17-27(28,29)24(31)16-15-21-20(12-8-6-4-5-7-9-13-25(32)33)22(30)19-23(21)35-26-14-10-11-18-34-26/h6,8,20-21,23,26H,2-5,7,9-19H2,1H3,(H,32,33)/p-1/b8-6-/t20-,21+,23+,26?/m0/s1.
What are the key properties of (Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate?
(Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate has a molecular weight of 499.62 g/mol, XLogP of 4.92, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-[(1S,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate is sourced from PubChem (CID 149436414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).