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

C27H42F2O6 — CID 67635661

IUPAC9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC=CCCCCCC(=O)O
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)/t20-,21-,23-,26?/m1/s1
InChIKeyDQJRKTRXMBKCQY-XVXKENINSA-N
MW500.62 g/mol
LogP6.26
Rot. Bonds17

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

9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid (PubChem CID 67635661) has the molecular formula C27H42F2O6 and a molecular weight of 500.62 g/mol. Its IUPAC name is 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid.

Molecular Properties

Compound Name9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid
PubChem CID67635661
Molecular FormulaC27H42F2O6
Molecular Weight500.62 g/mol
Exact Mass500.29
IUPAC Name9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC=CCCCCCC(=O)O
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)/t20-,21-,23-,26?/m1/s1
InChIKeyDQJRKTRXMBKCQY-XVXKENINSA-N
XLogP6.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid?
The IUPAC name of 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid (CID 67635661) is 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid.
What is the SMILES notation for 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid?
The canonical SMILES for 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC=CCCCCCC(=O)O.
What is the InChIKey of 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid?
The InChIKey is DQJRKTRXMBKCQY-XVXKENINSA-N. 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)/t20-,21-,23-,26?/m1/s1.
What are the key properties of 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid?
9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid has a molecular weight of 500.62 g/mol, XLogP of 6.26, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoic acid is sourced from PubChem (CID 67635661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).