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

C24H39FO5 — CID 70374262

IUPACethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate
SMILESCCCCC(F)C1(OCC)CC[C@H]2[C@@H](CC(=O)[C@@H]2/C=C\CCCCC(=O)OCC)O1
InChIInChI=1S/C24H39FO5/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/h10,12,18-19,21-22H,4-9,11,13-17H2,1-3H3/b12-10-/t18-,19-,21-,22?,24?/m1/s1
InChIKeyWQOFNOLCVGOWPW-NUCKSTIZSA-N
MW426.57 g/mol
LogP5.31
Rot. Bonds13

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

ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate (PubChem CID 70374262) has the molecular formula C24H39FO5 and a molecular weight of 426.57 g/mol. Its IUPAC name is ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate
PubChem CID70374262
Molecular FormulaC24H39FO5
Molecular Weight426.57 g/mol
Exact Mass426.28
IUPAC Nameethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate
SMILESCCCCC(F)C1(OCC)CC[C@H]2[C@@H](CC(=O)[C@@H]2/C=C\CCCCC(=O)OCC)O1
InChIInChI=1S/C24H39FO5/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/h10,12,18-19,21-22H,4-9,11,13-17H2,1-3H3/b12-10-/t18-,19-,21-,22?,24?/m1/s1
InChIKeyWQOFNOLCVGOWPW-NUCKSTIZSA-N
XLogP5.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.31
H-Bond Donors ≤ 50
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 (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl octadeca-9,11-dienoate
CID 71333061
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
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
CID 175771564
CID 175771564
ethyl 16-hydroxynonadec-14-enoate
CID 86215773
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
ethyl (5Z)-5-[(3aS,4S,6aS)-4-[(E)-1-hydroxyoct-2-enyl]-5-oxo-1,3,3a,4,6,6a-hexahydropentalen-2-ylidene]pentanoate
CID 15549050
ethyl (5Z,7E)-dodeca-5,7-dienoate
CID 14633807
ethyl 2-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]acetate
CID 71178492
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673
ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate
CID 21312602

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate?
The IUPAC name of ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate (CID 70374262) is ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate.
What is the SMILES notation for ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate?
The canonical SMILES for ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate is CCCCC(F)C1(OCC)CC[C@H]2[C@@H](CC(=O)[C@@H]2/C=C\CCCCC(=O)OCC)O1.
What is the InChIKey of ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate?
The InChIKey is WQOFNOLCVGOWPW-NUCKSTIZSA-N. The full InChI is InChI=1S/C24H39FO5/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/h10,12,18-19,21-22H,4-9,11,13-17H2,1-3H3/b12-10-/t18-,19-,21-,22?,24?/m1/s1.
What are the key properties of ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate?
ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate has a molecular weight of 426.57 g/mol, XLogP of 5.31, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-[(4aR,5R,7aR)-2-ethoxy-2-(1-fluoropentyl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-6-enoate is sourced from PubChem (CID 70374262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).