(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate

C32H52F2O5Si — CID 159240004

IUPAC(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccc(OC)cc1)O[Si](C)(C)C
InChIInChI=1S/C32H52F2O5Si/c1-7-8-21-32(33,34)30(39-40(4,5)6)20-19-27-24(2)22-29(35)28(27)13-11-9-10-12-14-31(36)38-23-25-15-17-26(37-3)18-16-25/h15-18,24,27-28,30H,7-14,19-23H2,1-6H3/t24-,27+,28-,30?/m1/s1
InChIKeyKTYQQEKEFGDJEQ-WYOHFNSMSA-N
MW582.85 g/mol
LogP8.75
Rot. Bonds19

About (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate

(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate (PubChem CID 159240004) has the molecular formula C32H52F2O5Si and a molecular weight of 582.85 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
PubChem CID159240004
Molecular FormulaC32H52F2O5Si
Molecular Weight582.85 g/mol
Exact Mass582.36
IUPAC Name(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccc(OC)cc1)O[Si](C)(C)C
InChIInChI=1S/C32H52F2O5Si/c1-7-8-21-32(33,34)30(39-40(4,5)6)20-19-27-24(2)22-29(35)28(27)13-11-9-10-12-14-31(36)38-23-25-15-17-26(37-3)18-16-25/h15-18,24,27-28,30H,7-14,19-23H2,1-6H3/t24-,27+,28-,30?/m1/s1
InChIKeyKTYQQEKEFGDJEQ-WYOHFNSMSA-N
XLogP8.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.85
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate (CID 159240004) is (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate is CCCCC(F)(F)C(CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccc(OC)cc1)O[Si](C)(C)C.
What is the InChIKey of (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
The InChIKey is KTYQQEKEFGDJEQ-WYOHFNSMSA-N. The full InChI is InChI=1S/C32H52F2O5Si/c1-7-8-21-32(33,34)30(39-40(4,5)6)20-19-27-24(2)22-29(35)28(27)13-11-9-10-12-14-31(36)38-23-25-15-17-26(37-3)18-16-25/h15-18,24,27-28,30H,7-14,19-23H2,1-6H3/t24-,27+,28-,30?/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate?
(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate has a molecular weight of 582.85 g/mol, XLogP of 8.75, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-trimethylsilyloxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 159240004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).