methyl 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 90991605

IUPACmethyl 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]2CC=CCCCC(=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/t15-,16-,18-,21?/m1/s1
InChIKeyUCJWMDSSHVDYPI-GMWACMSKSA-N
MW402.48 g/mol
LogP4.17
Rot. Bonds10

About methyl 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 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 90991605) has the molecular formula C21H32F2O5 and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl 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 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 CID90991605
Molecular FormulaC21H32F2O5
Molecular Weight402.48 g/mol
Exact Mass402.22
IUPAC Namemethyl 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]2CC=CCCCC(=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/t15-,16-,18-,21?/m1/s1
InChIKeyUCJWMDSSHVDYPI-GMWACMSKSA-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 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

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Frequently Asked Questions

What is the IUPAC name of methyl 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 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 90991605) is methyl 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 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 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]2CC=CCCCC(=O)OC)O1.
What is the InChIKey of methyl 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-GMWACMSKSA-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/t15-,16-,18-,21?/m1/s1.
What are the key properties of methyl 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 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 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 90991605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).