methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

C22H35FO4 — CID 18600729

IUPACmethyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(F)/C(=C/CCCC(=O)OC)O[C@@H]2C[C@H]1C
InChIInChI=1S/C22H35FO4/c1-4-5-6-9-16(24)12-13-17-15(2)14-19-21(17)22(23)18(27-19)10-7-8-11-20(25)26-3/h10,12-13,15-17,19,21-22,24H,4-9,11,14H2,1-3H3/b13-12+,18-10-/t15-,16+,17+,19-,21-,22?/m1/s1
InChIKeyFHJCKIIKNQJDIE-HMKOYCPCSA-N
MW382.52 g/mol
LogP4.72
Rot. Bonds10

About methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (PubChem CID 18600729) has the molecular formula C22H35FO4 and a molecular weight of 382.52 g/mol. Its IUPAC name is methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
PubChem CID18600729
Molecular FormulaC22H35FO4
Molecular Weight382.52 g/mol
Exact Mass382.25
IUPAC Namemethyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(F)/C(=C/CCCC(=O)OC)O[C@@H]2C[C@H]1C
InChIInChI=1S/C22H35FO4/c1-4-5-6-9-16(24)12-13-17-15(2)14-19-21(17)22(23)18(27-19)10-7-8-11-20(25)26-3/h10,12-13,15-17,19,21-22,24H,4-9,11,14H2,1-3H3/b13-12+,18-10-/t15-,16+,17+,19-,21-,22?/m1/s1
InChIKeyFHJCKIIKNQJDIE-HMKOYCPCSA-N
XLogP4.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The IUPAC name of methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (CID 18600729) is methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.
What is the SMILES notation for methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The canonical SMILES for methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C(F)/C(=C/CCCC(=O)OC)O[C@@H]2C[C@H]1C.
What is the InChIKey of methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The InChIKey is FHJCKIIKNQJDIE-HMKOYCPCSA-N. The full InChI is InChI=1S/C22H35FO4/c1-4-5-6-9-16(24)12-13-17-15(2)14-19-21(17)22(23)18(27-19)10-7-8-11-20(25)26-3/h10,12-13,15-17,19,21-22,24H,4-9,11,14H2,1-3H3/b13-12+,18-10-/t15-,16+,17+,19-,21-,22?/m1/s1.
What are the key properties of methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate has a molecular weight of 382.52 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is sourced from PubChem (CID 18600729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).