(1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one

C23H29FO5 — CID 22795562

IUPAC(1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one
SMILESCC1(C)O[C@@H]2C[C@H]3[C@H]4[C@H](CC[C@]3(C)[C@]2(C(=O)CF)O1)[C@H]1CCC(=O)C=C1[C@H]1O[C@@H]41
InChIInChI=1S/C23H29FO5/c1-21(2)28-17-9-15-18-13(6-7-22(15,3)23(17,29-21)16(26)10-24)12-5-4-11(25)8-14(12)19-20(18)27-19/h8,12-13,15,17-20H,4-7,9-10H2,1-3H3/t12-,13-,15+,17-,18-,19-,20+,22+,23-/m1/s1
InChIKeyOEKISCGGBQXAFJ-GIMBGHAVSA-N
MW404.48 g/mol
LogP3.15
Rot. Bonds2

About (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one

(1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one (PubChem CID 22795562) has the molecular formula C23H29FO5 and a molecular weight of 404.48 g/mol. Its IUPAC name is (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one.

Molecular Properties

Compound Name(1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one
PubChem CID22795562
Molecular FormulaC23H29FO5
Molecular Weight404.48 g/mol
Exact Mass404.20
IUPAC Name(1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one
SMILESCC1(C)O[C@@H]2C[C@H]3[C@H]4[C@H](CC[C@]3(C)[C@]2(C(=O)CF)O1)[C@H]1CCC(=O)C=C1[C@H]1O[C@@H]41
InChIInChI=1S/C23H29FO5/c1-21(2)28-17-9-15-18-13(6-7-22(15,3)23(17,29-21)16(26)10-24)12-5-4-11(25)8-14(12)19-20(18)27-19/h8,12-13,15,17-20H,4-7,9-10H2,1-3H3/t12-,13-,15+,17-,18-,19-,20+,22+,23-/m1/s1
InChIKeyOEKISCGGBQXAFJ-GIMBGHAVSA-N
XLogP3.15
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one with MolForge

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Related Compounds

1-[(1R,2S,5S,6S,10R,12S,13S,16R,18S)-16-bromo-18-hydroxy-5,8,8-trimethyl-7,9,22-trioxahexacyclo[13.5.2.01,16.02,13.05,12.06,10]docosan-6-yl]-2-fluoroethanone
CID 22795561
[2-(19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl)-2-oxoethyl] acetate
CID 18136
(1S,2S,8S,9S,13S)-8-(2-chloroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,17-dien-16-one
CID 22819653
propanoyloxymethyl (1R,2R,4R,8S,9S,12S,13R,19S)-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate
CID 125029121
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13,19-pentamethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 90478911
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,19-trichloro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816480
(1R,2S,4R,10R,11R,12S,14S,15S,18S)-12-ethynyl-15-hydroxy-14-methyl-15-prop-1-ynyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 18634994
(1S,2S,8R,9S,12S,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 129010256
(1S,2S,4R,8S,9S,11R,12S,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 51397560
(1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 57034383
[2-[(4R,8S,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]-2-oxoethyl] acetate
CID 23267081
(1R,2S,4R,6R,8S,9S,12S,13R)-6-(5-bromothiophen-2-yl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 11846834

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one?
The IUPAC name of (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one (CID 22795562) is (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one.
What is the SMILES notation for (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one?
The canonical SMILES for (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one is CC1(C)O[C@@H]2C[C@H]3[C@H]4[C@H](CC[C@]3(C)[C@]2(C(=O)CF)O1)[C@H]1CCC(=O)C=C1[C@H]1O[C@@H]41.
What is the InChIKey of (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one?
The InChIKey is OEKISCGGBQXAFJ-GIMBGHAVSA-N. The full InChI is InChI=1S/C23H29FO5/c1-21(2)28-17-9-15-18-13(6-7-22(15,3)23(17,29-21)16(26)10-24)12-5-4-11(25)8-14(12)19-20(18)27-19/h8,12-13,15,17-20H,4-7,9-10H2,1-3H3/t12-,13-,15+,17-,18-,19-,20+,22+,23-/m1/s1.
What are the key properties of (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one?
(1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one has a molecular weight of 404.48 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,8S,9S,12R,13R,19R,21S)-8-(2-fluoroacetyl)-6,6,9-trimethyl-5,7,20-trioxahexacyclo[10.9.0.02,9.04,8.013,18.019,21]henicos-17-en-16-one is sourced from PubChem (CID 22795562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).