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

C24H41FO5 — CID 57045092

IUPACethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC(F)C1(OCC)CCC2[C@@H](CC=CCCCC(=O)OCC)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C24H41FO5/c1-4-7-13-22(25)24(29-6-3)16-15-19-18(20(26)17-21(19)30-24)12-10-8-9-11-14-23(27)28-5-2/h8,10,18-22,26H,4-7,9,11-17H2,1-3H3/t18-,19?,20+,21-,22?,24?/m1/s1
InChIKeyRCZLVILPKGUVJF-SYHMMHJISA-N
MW428.59 g/mol
LogP5.10
Rot. Bonds13

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

ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate (PubChem CID 57045092) has the molecular formula C24H41FO5 and a molecular weight of 428.59 g/mol. Its IUPAC name is ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate.

Molecular Properties

Compound Nameethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate
PubChem CID57045092
Molecular FormulaC24H41FO5
Molecular Weight428.59 g/mol
Exact Mass428.29
IUPAC Nameethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC(F)C1(OCC)CCC2[C@@H](CC=CCCCC(=O)OCC)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C24H41FO5/c1-4-7-13-22(25)24(29-6-3)16-15-19-18(20(26)17-21(19)30-24)12-10-8-9-11-14-23(27)28-5-2/h8,10,18-22,26H,4-7,9,11-17H2,1-3H3/t18-,19?,20+,21-,22?,24?/m1/s1
InChIKeyRCZLVILPKGUVJF-SYHMMHJISA-N
XLogP5.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 55.10
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 ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-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 ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
The IUPAC name of ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate (CID 57045092) is ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate.
What is the SMILES notation for ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
The canonical SMILES for ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate is CCCCC(F)C1(OCC)CCC2[C@@H](CC=CCCCC(=O)OCC)[C@@H](O)C[C@H]2O1.
What is the InChIKey of ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
The InChIKey is RCZLVILPKGUVJF-SYHMMHJISA-N. The full InChI is InChI=1S/C24H41FO5/c1-4-7-13-22(25)24(29-6-3)16-15-19-18(20(26)17-21(19)30-24)12-10-8-9-11-14-23(27)28-5-2/h8,10,18-22,26H,4-7,9,11-17H2,1-3H3/t18-,19?,20+,21-,22?,24?/m1/s1.
What are the key properties of ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate?
ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate has a molecular weight of 428.59 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(5R,6S,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-hydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]hept-5-enoate is sourced from PubChem (CID 57045092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).