propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate

C29H42F2O5 — CID 59910715

IUPACpropan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate
SMILESCC(C)OC(=O)CCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(=O)C(F)(F)CCc1ccccc1
InChIInChI=1S/C29H42F2O5/c1-21(2)36-28(35)15-11-6-4-3-5-10-14-23-24(26(33)20-25(23)32)16-17-27(34)29(30,31)19-18-22-12-8-7-9-13-22/h7-9,12-13,21,23-24,26,33H,3-6,10-11,14-20H2,1-2H3/t23-,24-,26-/m1/s1
InChIKeyLTMCMOOVVAHIQN-DGWZTRNLSA-N
MW508.65 g/mol
LogP6.24
Rot. Bonds17

About propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate

propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate (PubChem CID 59910715) has the molecular formula C29H42F2O5 and a molecular weight of 508.65 g/mol. Its IUPAC name is propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate.

Molecular Properties

Compound Namepropan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate
PubChem CID59910715
Molecular FormulaC29H42F2O5
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Namepropan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate
SMILESCC(C)OC(=O)CCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(=O)C(F)(F)CCc1ccccc1
InChIInChI=1S/C29H42F2O5/c1-21(2)36-28(35)15-11-6-4-3-5-10-14-23-24(26(33)20-25(23)32)16-17-27(34)29(30,31)19-18-22-12-8-7-9-13-22/h7-9,12-13,21,23-24,26,33H,3-6,10-11,14-20H2,1-2H3/t23-,24-,26-/m1/s1
InChIKeyLTMCMOOVVAHIQN-DGWZTRNLSA-N
XLogP6.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate?
The IUPAC name of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate (CID 59910715) is propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate.
What is the SMILES notation for propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate?
The canonical SMILES for propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate is CC(C)OC(=O)CCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(=O)C(F)(F)CCc1ccccc1.
What is the InChIKey of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate?
The InChIKey is LTMCMOOVVAHIQN-DGWZTRNLSA-N. The full InChI is InChI=1S/C29H42F2O5/c1-21(2)36-28(35)15-11-6-4-3-5-10-14-23-24(26(33)20-25(23)32)16-17-27(34)29(30,31)19-18-22-12-8-7-9-13-22/h7-9,12-13,21,23-24,26,33H,3-6,10-11,14-20H2,1-2H3/t23-,24-,26-/m1/s1.
What are the key properties of propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate?
propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate has a molecular weight of 508.65 g/mol, XLogP of 6.24, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxo-6-phenylhexyl)-3-hydroxy-5-oxocyclopentyl]nonanoate is sourced from PubChem (CID 59910715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).