(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid

C23H27FO6 — CID 169440519

IUPAC(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@]3(C)[C@]2(C(=O)O)O1
InChIInChI=1S/C23H27FO6/c1-19(2)28-16-9-12-13-8-15(24)14-7-11(25)5-6-20(14,3)22(13)17(29-22)10-21(12,4)23(16,30-19)18(26)27/h5-7,12-13,15-17H,8-10H2,1-4H3,(H,26,27)/t12-,13-,15-,16+,17-,20-,21-,22+,23-/m0/s1
InChIKeyDVTKVHJKZXDRQP-RPASDZSCSA-N
MW418.46 g/mol
LogP2.96
Rot. Bonds1

About (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid

(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid (PubChem CID 169440519) has the molecular formula C23H27FO6 and a molecular weight of 418.46 g/mol. Its IUPAC name is (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid
PubChem CID169440519
Molecular FormulaC23H27FO6
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@]3(C)[C@]2(C(=O)O)O1
InChIInChI=1S/C23H27FO6/c1-19(2)28-16-9-12-13-8-15(24)14-7-11(25)5-6-20(14,3)22(13)17(29-22)10-21(12,4)23(16,30-19)18(26)27/h5-7,12-13,15-17H,8-10H2,1-4H3,(H,26,27)/t12-,13-,15-,16+,17-,20-,21-,22+,23-/m0/s1
InChIKeyDVTKVHJKZXDRQP-RPASDZSCSA-N
XLogP2.96
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 143856978
(4R,8S,11S,12R,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 58653066
(2S,8R,10S,11S,13R,14R,15S)-14-bromo-8-fluoro-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 6454166
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-N,N,6,6,9,13-hexamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxamide
CID 171092331
(1S,2S,4R,8S,9R,11R,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 129453210
(1S,2S,4S,8S,9S,11S,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 6602170
(4R,8S,12R,19S)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 19406
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 10323902
(1S,3S,6S,10R)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-15,19-diene-6-carboxylic acid
CID 91163136
(1S,2S,14R,15S)-8-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 171035317
[2-[(1S,2S,8S,13R,14R,15S,17R)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752655
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881610

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid?
The IUPAC name of (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid (CID 169440519) is (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid.
What is the SMILES notation for (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid?
The canonical SMILES for (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid is CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]45O[C@H]5C[C@]3(C)[C@]2(C(=O)O)O1.
What is the InChIKey of (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid?
The InChIKey is DVTKVHJKZXDRQP-RPASDZSCSA-N. The full InChI is InChI=1S/C23H27FO6/c1-19(2)28-16-9-12-13-8-15(24)14-7-11(25)5-6-20(14,3)22(13)17(29-22)10-21(12,4)23(16,30-19)18(26)27/h5-7,12-13,15-17H,8-10H2,1-4H3,(H,26,27)/t12-,13-,15-,16+,17-,20-,21-,22+,23-/m0/s1.
What are the key properties of (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid?
(1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid has a molecular weight of 418.46 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,6S,10R,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-diene-6-carboxylic acid is sourced from PubChem (CID 169440519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).