1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol

C24H30FNO2 — CID 89088667

IUPAC1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol
SMILESC=C1/C=C\C(F)=C/C[C@@H]2O[C@H](CN3CCC(C)(O)C3)C[C@@H]2c2ccccc2C1
InChIInChI=1S/C24H30FNO2/c1-17-7-8-19(25)9-10-23-22(21-6-4-3-5-18(21)13-17)14-20(28-23)15-26-12-11-24(2,27)16-26/h3-9,20,22-23,27H,1,10-16H2,2H3/b8-7-,19-9+/t20-,22+,23-,24?/m0/s1
InChIKeyGPYGPXDITUWFIV-CAPJWOIOSA-N
MW383.51 g/mol
LogP4.30
Rot. Bonds2

About 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol

1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol (PubChem CID 89088667) has the molecular formula C24H30FNO2 and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol
PubChem CID89088667
Molecular FormulaC24H30FNO2
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol
SMILESC=C1/C=C\C(F)=C/C[C@@H]2O[C@H](CN3CCC(C)(O)C3)C[C@@H]2c2ccccc2C1
InChIInChI=1S/C24H30FNO2/c1-17-7-8-19(25)9-10-23-22(21-6-4-3-5-18(21)13-17)14-20(28-23)15-26-12-11-24(2,27)16-26/h3-9,20,22-23,27H,1,10-16H2,2H3/b8-7-,19-9+/t20-,22+,23-,24?/m0/s1
InChIKeyGPYGPXDITUWFIV-CAPJWOIOSA-N
XLogP4.30
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol (CID 89088667) is 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol is C=C1/C=C\C(F)=C/C[C@@H]2O[C@H](CN3CCC(C)(O)C3)C[C@@H]2c2ccccc2C1.
What is the InChIKey of 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol?
The InChIKey is GPYGPXDITUWFIV-CAPJWOIOSA-N. The full InChI is InChI=1S/C24H30FNO2/c1-17-7-8-19(25)9-10-23-22(21-6-4-3-5-18(21)13-17)14-20(28-23)15-26-12-11-24(2,27)16-26/h3-9,20,22-23,27H,1,10-16H2,2H3/b8-7-,19-9+/t20-,22+,23-,24?/m0/s1.
What are the key properties of 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol?
1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol has a molecular weight of 383.51 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,6S,8E,10Z)-9-fluoro-12-methylidene-5-oxatricyclo[12.4.0.02,6]octadeca-1(18),8,10,14,16-pentaen-4-yl]methyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 89088667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).