methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate

C21H32F2O5 — CID 59116002

IUPACmethyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC(F)(F)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)OC)O1
InChIInChI=1S/C21H32F2O5/c1-3-4-12-20(22,23)21(26)13-11-16-15(17(24)14-18(16)28-21)9-7-5-6-8-10-19(25)27-2/h5,7,15-16,18,26H,3-4,6,8-14H2,1-2H3/b7-5-/t15-,16-,18-,21?/m1/s1
InChIKeyUCJWMDSSHVDYPI-LDFYRKBUSA-N
MW402.48 g/mol
LogP4.17
Rot. Bonds10

About methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate

methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate (PubChem CID 59116002) has the molecular formula C21H32F2O5 and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
PubChem CID59116002
Molecular FormulaC21H32F2O5
Molecular Weight402.48 g/mol
Exact Mass402.22
IUPAC Namemethyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC(F)(F)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)OC)O1
InChIInChI=1S/C21H32F2O5/c1-3-4-12-20(22,23)21(26)13-11-16-15(17(24)14-18(16)28-21)9-7-5-6-8-10-19(25)27-2/h5,7,15-16,18,26H,3-4,6,8-14H2,1-2H3/b7-5-/t15-,16-,18-,21?/m1/s1
InChIKeyUCJWMDSSHVDYPI-LDFYRKBUSA-N
XLogP4.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 123232448
methyl (Z)-7-[2-(3-hydroxy-4,4-dimethyloctyl)-5-oxocyclopentyl]hept-5-enoate
CID 70601351
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate
CID 70590110
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl 7-[(1R)-5-oxo-2-(3-oxooctyl)-3-sulfanylidenecyclopentyl]hept-5-enoate
CID 91143014
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
methyl dec-5-enoate
CID 54534253
methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 57029698
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769
(Z)-7-[(2R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963482

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate (CID 59116002) is methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate is CCCCC(F)(F)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)OC)O1.
What is the InChIKey of methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
The InChIKey is UCJWMDSSHVDYPI-LDFYRKBUSA-N. The full InChI is InChI=1S/C21H32F2O5/c1-3-4-12-20(22,23)21(26)13-11-16-15(17(24)14-18(16)28-21)9-7-5-6-8-10-19(25)27-2/h5,7,15-16,18,26H,3-4,6,8-14H2,1-2H3/b7-5-/t15-,16-,18-,21?/m1/s1.
What are the key properties of methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate has a molecular weight of 402.48 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate is sourced from PubChem (CID 59116002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).