(2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

C21H32F2O4 — CID 54295781

IUPAC(2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCC(F)(F)CC=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](O)C(=O)O
InChIInChI=1S/C21H32F2O4/c1-3-4-12-21(22,23)13-8-10-16-15(2)14-19(25)17(16)9-6-5-7-11-18(24)20(26)27/h5-6,8,10,15-18,24H,3-4,7,9,11-14H2,1-2H3,(H,26,27)/t15-,16+,17-,18-/m1/s1
InChIKeySARRRWGJLSFKMJ-XMTFNYHQSA-N
MW386.48 g/mol
LogP4.77
Rot. Bonds12

About (2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid

(2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (PubChem CID 54295781) has the molecular formula C21H32F2O4 and a molecular weight of 386.48 g/mol. Its IUPAC name is (2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.

Molecular Properties

Compound Name(2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
PubChem CID54295781
Molecular FormulaC21H32F2O4
Molecular Weight386.48 g/mol
Exact Mass386.23
IUPAC Name(2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
SMILESCCCCC(F)(F)CC=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](O)C(=O)O
InChIInChI=1S/C21H32F2O4/c1-3-4-12-21(22,23)13-8-10-16-15(2)14-19(25)17(16)9-6-5-7-11-18(24)20(26)27/h5-6,8,10,15-18,24H,3-4,7,9,11-14H2,1-2H3,(H,26,27)/t15-,16+,17-,18-/m1/s1
InChIKeySARRRWGJLSFKMJ-XMTFNYHQSA-N
XLogP4.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The IUPAC name of (2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid (CID 54295781) is (2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid.
What is the SMILES notation for (2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The canonical SMILES for (2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is CCCCC(F)(F)CC=C[C@H]1[C@H](C)CC(=O)[C@@H]1CC=CCC[C@@H](O)C(=O)O.
What is the InChIKey of (2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
The InChIKey is SARRRWGJLSFKMJ-XMTFNYHQSA-N. The full InChI is InChI=1S/C21H32F2O4/c1-3-4-12-21(22,23)13-8-10-16-15(2)14-19(25)17(16)9-6-5-7-11-18(24)20(26)27/h5-6,8,10,15-18,24H,3-4,7,9,11-14H2,1-2H3,(H,26,27)/t15-,16+,17-,18-/m1/s1.
What are the key properties of (2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid?
(2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid has a molecular weight of 386.48 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[(1R,2R,3R)-2-(4,4-difluorooct-1-enyl)-3-methyl-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid is sourced from PubChem (CID 54295781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).