3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol

C22H37FO4 — CID 56994710

IUPAC3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(F)(CC=CC12CCCC1(C)OC(O)C2)CCCCOC1CCCCO1
InChIInChI=1S/C22H37FO4/c1-20(23,10-4-6-16-26-19-9-3-5-15-25-19)11-7-13-22-14-8-12-21(22,2)27-18(24)17-22/h7,13,18-19,24H,3-6,8-12,14-17H2,1-2H3
InChIKeyPDSREMWULIWNNX-UHFFFAOYSA-N
MW384.53 g/mol
LogP5.04
Rot. Bonds9

About 3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol

3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 56994710) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is 3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID56994710
Molecular FormulaC22H37FO4
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Name3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(F)(CC=CC12CCCC1(C)OC(O)C2)CCCCOC1CCCCO1
InChIInChI=1S/C22H37FO4/c1-20(23,10-4-6-16-26-19-9-3-5-15-25-19)11-7-13-22-14-8-12-21(22,2)27-18(24)17-22/h7,13,18-19,24H,3-6,8-12,14-17H2,1-2H3
InChIKeyPDSREMWULIWNNX-UHFFFAOYSA-N
XLogP5.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.04
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 3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of 3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol (CID 56994710) is 3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for 3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for 3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol is CC(F)(CC=CC12CCCC1(C)OC(O)C2)CCCCOC1CCCCO1.
What is the InChIKey of 3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is PDSREMWULIWNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FO4/c1-20(23,10-4-6-16-26-19-9-3-5-15-25-19)11-7-13-22-14-8-12-21(22,2)27-18(24)17-22/h7,13,18-19,24H,3-6,8-12,14-17H2,1-2H3.
What are the key properties of 3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol?
3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 384.53 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[4-fluoro-4-methyl-8-(oxan-2-yloxy)oct-1-enyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 56994710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).