benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate

C27H40F2O5 — CID 154951506

IUPACbenzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate
SMILESCCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(O)[C@@H]2CCCCCCC(=O)OCc2ccccc2)O1
InChIInChI=1S/C27H40F2O5/c1-2-3-16-26(28,29)27(32)17-15-22-21(23(30)18-24(22)34-27)13-9-4-5-10-14-25(31)33-19-20-11-7-6-8-12-20/h6-8,11-12,21-24,30,32H,2-5,9-10,13-19H2,1H3/t21-,22-,23?,24-,27-/m1/s1
InChIKeyCGBNVUSICZSCLW-PDZITIEESA-N
MW482.61 g/mol
LogP5.76
Rot. Bonds13

About benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate

benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate (PubChem CID 154951506) has the molecular formula C27H40F2O5 and a molecular weight of 482.61 g/mol. Its IUPAC name is benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate
PubChem CID154951506
Molecular FormulaC27H40F2O5
Molecular Weight482.61 g/mol
Exact Mass482.28
IUPAC Namebenzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate
SMILESCCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(O)[C@@H]2CCCCCCC(=O)OCc2ccccc2)O1
InChIInChI=1S/C27H40F2O5/c1-2-3-16-26(28,29)27(32)17-15-22-21(23(30)18-24(22)34-27)13-9-4-5-10-14-25(31)33-19-20-11-7-6-8-12-20/h6-8,11-12,21-24,30,32H,2-5,9-10,13-19H2,1H3/t21-,22-,23?,24-,27-/m1/s1
InChIKeyCGBNVUSICZSCLW-PDZITIEESA-N
XLogP5.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate with MolForge

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Related Compounds

benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate
CID 134301769
7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 138106976
7-[(2R,4aR,5R,7aS)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 73265291
benzyl heptadecanoate
CID 522569
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol
CID 143522935
benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 122493459
benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate
CID 139602821
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;methane
CID 159590933

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate?
The IUPAC name of benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate (CID 154951506) is benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate.
What is the SMILES notation for benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate?
The canonical SMILES for benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate is CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(O)[C@@H]2CCCCCCC(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate?
The InChIKey is CGBNVUSICZSCLW-PDZITIEESA-N. The full InChI is InChI=1S/C27H40F2O5/c1-2-3-16-26(28,29)27(32)17-15-22-21(23(30)18-24(22)34-27)13-9-4-5-10-14-25(31)33-19-20-11-7-6-8-12-20/h6-8,11-12,21-24,30,32H,2-5,9-10,13-19H2,1H3/t21-,22-,23?,24-,27-/m1/s1.
What are the key properties of benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate?
benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate has a molecular weight of 482.61 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate is sourced from PubChem (CID 154951506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).