propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate

C30H50F2O6 — CID 54274056

IUPACpropan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C30H50F2O6/c1-4-5-19-30(31,32)27(34)18-17-24-23(25(33)21-26(24)38-29-16-12-13-20-36-29)14-10-8-6-7-9-11-15-28(35)37-22(2)3/h22-24,26,29H,4-21H2,1-3H3/t23-,24-,26-,29?/m1/s1
InChIKeyRMDXKBXUTIJYAU-IOPMWCFCSA-N
MW544.72 g/mol
LogP7.35
Rot. Bonds19

About propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate

propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate (PubChem CID 54274056) has the molecular formula C30H50F2O6 and a molecular weight of 544.72 g/mol. Its IUPAC name is propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate.

Molecular Properties

Compound Namepropan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate
PubChem CID54274056
Molecular FormulaC30H50F2O6
Molecular Weight544.72 g/mol
Exact Mass544.36
IUPAC Namepropan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C30H50F2O6/c1-4-5-19-30(31,32)27(34)18-17-24-23(25(33)21-26(24)38-29-16-12-13-20-36-29)14-10-8-6-7-9-11-15-28(35)37-22(2)3/h22-24,26,29H,4-21H2,1-3H3/t23-,24-,26-,29?/m1/s1
InChIKeyRMDXKBXUTIJYAU-IOPMWCFCSA-N
XLogP7.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate?
The IUPAC name of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate (CID 54274056) is propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate.
What is the SMILES notation for propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate?
The canonical SMILES for propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate?
The InChIKey is RMDXKBXUTIJYAU-IOPMWCFCSA-N. The full InChI is InChI=1S/C30H50F2O6/c1-4-5-19-30(31,32)27(34)18-17-24-23(25(33)21-26(24)38-29-16-12-13-20-36-29)14-10-8-6-7-9-11-15-28(35)37-22(2)3/h22-24,26,29H,4-21H2,1-3H3/t23-,24-,26-,29?/m1/s1.
What are the key properties of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate?
propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate has a molecular weight of 544.72 g/mol, XLogP of 7.35, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]nonanoate is sourced from PubChem (CID 54274056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).