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

C58H88F4O8 — CID 159871010

IUPACbenzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1C
InChIInChI=1S/C29H46F2O4.C29H42F2O4/c2*1-4-21(2)19-29(30,31)27(33)17-16-24-22(3)18-26(32)25(24)14-10-5-6-11-15-28(34)35-20-23-12-8-7-9-13-23/h7-9,12-13,21-22,24-27,32-33H,4-6,10-11,14-20H2,1-3H3;7-9,12-13,21-22,24-25H,4-6,10-11,14-20H2,1-3H3/t21-,22+,24-,25+,26-,27?;21-,22+,24-,25+/m00/s1
InChIKeyNSIMYGWJIIFXJU-NLNWUHHZSA-N
MW989.33 g/mol
LogP14.25
Rot. Bonds32

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

benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate (PubChem CID 159871010) has the molecular formula C58H88F4O8 and a molecular weight of 989.33 g/mol. Its IUPAC name is benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate
PubChem CID159871010
Molecular FormulaC58H88F4O8
Molecular Weight989.33 g/mol
Exact Mass988.64
IUPAC Namebenzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate
SMILESCC[C@H](C)CC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1C
InChIInChI=1S/C29H46F2O4.C29H42F2O4/c2*1-4-21(2)19-29(30,31)27(33)17-16-24-22(3)18-26(32)25(24)14-10-5-6-11-15-28(34)35-20-23-12-8-7-9-13-23/h7-9,12-13,21-22,24-27,32-33H,4-6,10-11,14-20H2,1-3H3;7-9,12-13,21-22,24-25H,4-6,10-11,14-20H2,1-3H3/t21-,22+,24-,25+,26-,27?;21-,22+,24-,25+/m00/s1
InChIKeyNSIMYGWJIIFXJU-NLNWUHHZSA-N
XLogP14.25
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.33
LogP ≤ 514.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate?
The IUPAC name of benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate (CID 159871010) is benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate is CC[C@H](C)CC(F)(F)C(=O)CC[C@H]1[C@H](C)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.CC[C@H](C)CC(F)(F)C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)OCc2ccccc2)[C@@H](O)C[C@H]1C.
What is the InChIKey of benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate?
The InChIKey is NSIMYGWJIIFXJU-NLNWUHHZSA-N. The full InChI is InChI=1S/C29H46F2O4.C29H42F2O4/c2*1-4-21(2)19-29(30,31)27(33)17-16-24-22(3)18-26(32)25(24)14-10-5-6-11-15-28(34)35-20-23-12-8-7-9-13-23/h7-9,12-13,21-22,24-27,32-33H,4-6,10-11,14-20H2,1-3H3;7-9,12-13,21-22,24-25H,4-6,10-11,14-20H2,1-3H3/t21-,22+,24-,25+,26-,27?;21-,22+,24-,25+/m00/s1.
What are the key properties of benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate?
benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate has a molecular weight of 989.33 g/mol, XLogP of 14.25, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2S,3R,5S)-2-[(6S)-4,4-difluoro-3-hydroxy-6-methyloctyl]-5-hydroxy-3-methylcyclopentyl]heptanoate;benzyl 7-[(1R,2S,3R)-2-[(6S)-4,4-difluoro-6-methyl-3-oxooctyl]-3-methyl-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 159871010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).