(4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol

C21H35FO4 — CID 70526495

IUPAC(4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol
SMILESC[C@@H]1CC2(OC3CCCCO3)OC(O)CC2[C@H]1/C=C/CCCCCCF
InChIInChI=1S/C21H35FO4/c1-16-15-21(26-20-11-7-9-13-24-20)18(14-19(23)25-21)17(16)10-6-4-2-3-5-8-12-22/h6,10,16-20,23H,2-5,7-9,11-15H2,1H3/b10-6+/t16-,17+,18?,19?,20?,21?/m1/s1
InChIKeyLHVWITCEFLKTLT-QFLXZECISA-N
MW370.51 g/mol
LogP4.71
Rot. Bonds9

About (4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol

(4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol (PubChem CID 70526495) has the molecular formula C21H35FO4 and a molecular weight of 370.51 g/mol. Its IUPAC name is (4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol
PubChem CID70526495
Molecular FormulaC21H35FO4
Molecular Weight370.51 g/mol
Exact Mass370.25
IUPAC Name(4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol
SMILESC[C@@H]1CC2(OC3CCCCO3)OC(O)CC2[C@H]1/C=C/CCCCCCF
InChIInChI=1S/C21H35FO4/c1-16-15-21(26-20-11-7-9-13-24-20)18(14-19(23)25-21)17(16)10-6-4-2-3-5-8-12-22/h6,10,16-20,23H,2-5,7-9,11-15H2,1H3/b10-6+/t16-,17+,18?,19?,20?,21?/m1/s1
InChIKeyLHVWITCEFLKTLT-QFLXZECISA-N
XLogP4.71
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.71
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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol?
The IUPAC name of (4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol (CID 70526495) is (4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol.
What is the SMILES notation for (4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol?
The canonical SMILES for (4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol is C[C@@H]1CC2(OC3CCCCO3)OC(O)CC2[C@H]1/C=C/CCCCCCF.
What is the InChIKey of (4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol?
The InChIKey is LHVWITCEFLKTLT-QFLXZECISA-N. The full InChI is InChI=1S/C21H35FO4/c1-16-15-21(26-20-11-7-9-13-24-20)18(14-19(23)25-21)17(16)10-6-4-2-3-5-8-12-22/h6,10,16-20,23H,2-5,7-9,11-15H2,1H3/b10-6+/t16-,17+,18?,19?,20?,21?/m1/s1.
What are the key properties of (4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol?
(4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol has a molecular weight of 370.51 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(E)-8-fluorooct-1-enyl]-5-methyl-6a-(oxan-2-yloxy)-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol is sourced from PubChem (CID 70526495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).