methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate

C22H37FO5 — CID 57091024

IUPACmethyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC(F)C1(OC)CCC2[C@@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C22H37FO5/c1-4-5-11-20(23)22(27-3)14-13-17-16(18(24)15-19(17)28-22)10-8-6-7-9-12-21(25)26-2/h6,8,16-20,24H,4-5,7,9-15H2,1-3H3/t16-,17?,18+,19-,20?,22?/m1/s1
InChIKeyYSLVDZXWQPFMIG-LLIBVBQWSA-N
MW400.53 g/mol
LogP4.32
Rot. Bonds11

About methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate

methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate (PubChem CID 57091024) has the molecular formula C22H37FO5 and a molecular weight of 400.53 g/mol. Its IUPAC name is methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate
PubChem CID57091024
Molecular FormulaC22H37FO5
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Namemethyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC(F)C1(OC)CCC2[C@@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C22H37FO5/c1-4-5-11-20(23)22(27-3)14-13-17-16(18(24)15-19(17)28-22)10-8-6-7-9-12-21(25)26-2/h6,8,16-20,24H,4-5,7,9-15H2,1-3H3/t16-,17?,18+,19-,20?,22?/m1/s1
InChIKeyYSLVDZXWQPFMIG-LLIBVBQWSA-N
XLogP4.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.32
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-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate (CID 57091024) is methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate is CCCCC(F)C1(OC)CCC2[C@@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]2O1.
What is the InChIKey of methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
The InChIKey is YSLVDZXWQPFMIG-LLIBVBQWSA-N. The full InChI is InChI=1S/C22H37FO5/c1-4-5-11-20(23)22(27-3)14-13-17-16(18(24)15-19(17)28-22)10-8-6-7-9-12-21(25)26-2/h6,8,16-20,24H,4-5,7,9-15H2,1-3H3/t16-,17?,18+,19-,20?,22?/m1/s1.
What are the key properties of methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate has a molecular weight of 400.53 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5R,6S,7aR)-2-(1-fluoropentyl)-6-hydroxy-2-methoxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate is sourced from PubChem (CID 57091024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).