benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate

C28H40F2O5 — CID 22884824

IUPACbenzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCC[C@@H](C)CC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H40F2O5/c1-3-20(2)18-28(29,30)26(33)16-15-23-22(24(31)17-25(23)32)13-9-4-5-10-14-27(34)35-19-21-11-7-6-8-12-21/h6-8,11-12,20,22-23,25,32H,3-5,9-10,13-19H2,1-2H3/t20-,22-,23-,25-/m1/s1
InChIKeyBJQULMQEEOAPKE-HBAHCVPVSA-N
MW494.62 g/mol
LogP6.06
Rot. Bonds16

About benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate

benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate (PubChem CID 22884824) has the molecular formula C28H40F2O5 and a molecular weight of 494.62 g/mol. Its IUPAC name is benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
PubChem CID22884824
Molecular FormulaC28H40F2O5
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Namebenzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
SMILESCC[C@@H](C)CC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H40F2O5/c1-3-20(2)18-28(29,30)26(33)16-15-23-22(24(31)17-25(23)32)13-9-4-5-10-14-27(34)35-19-21-11-7-6-8-12-21/h6-8,11-12,20,22-23,25,32H,3-5,9-10,13-19H2,1-2H3/t20-,22-,23-,25-/m1/s1
InChIKeyBJQULMQEEOAPKE-HBAHCVPVSA-N
XLogP6.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.06
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 benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The IUPAC name of benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate (CID 22884824) is benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate is CC[C@@H](C)CC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
The InChIKey is BJQULMQEEOAPKE-HBAHCVPVSA-N. The full InChI is InChI=1S/C28H40F2O5/c1-3-20(2)18-28(29,30)26(33)16-15-23-22(24(31)17-25(23)32)13-9-4-5-10-14-27(34)35-19-21-11-7-6-8-12-21/h6-8,11-12,20,22-23,25,32H,3-5,9-10,13-19H2,1-2H3/t20-,22-,23-,25-/m1/s1.
What are the key properties of benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate?
benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate has a molecular weight of 494.62 g/mol, XLogP of 6.06, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2R,3R)-2-[(6R)-4,4-difluoro-6-methyl-3-oxooctyl]-3-hydroxy-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 22884824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).