(1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one

C24H27Cl2FO4 — CID 22800805

IUPAC(1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](Cl)C5=CC(=O)C=C[C@]5(C)C4=CC[C@]3(C)[C@]2(C(=O)C(F)Cl)O1
InChIInChI=1S/C24H27Cl2FO4/c1-21(2)30-18-11-15-13-10-17(25)16-9-12(28)5-7-22(16,3)14(13)6-8-23(15,4)24(18,31-21)19(29)20(26)27/h5-7,9,13,15,17-18,20H,8,10-11H2,1-4H3/t13-,15+,17+,18-,20?,22-,23+,24+/m1/s1
InChIKeyHXHZUYJAQCDEGG-BQPWAMKESA-N
MW469.38 g/mol
LogP5.04
Rot. Bonds2

About (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one

(1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one (PubChem CID 22800805) has the molecular formula C24H27Cl2FO4 and a molecular weight of 469.38 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one
PubChem CID22800805
Molecular FormulaC24H27Cl2FO4
Molecular Weight469.38 g/mol
Exact Mass468.13
IUPAC Name(1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](Cl)C5=CC(=O)C=C[C@]5(C)C4=CC[C@]3(C)[C@]2(C(=O)C(F)Cl)O1
InChIInChI=1S/C24H27Cl2FO4/c1-21(2)30-18-11-15-13-10-17(25)16-9-12(28)5-7-22(16,3)14(13)6-8-23(15,4)24(18,31-21)19(29)20(26)27/h5-7,9,13,15,17-18,20H,8,10-11H2,1-4H3/t13-,15+,17+,18-,20?,22-,23+,24+/m1/s1
InChIKeyHXHZUYJAQCDEGG-BQPWAMKESA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12S,13R,19S)-8-(2-chloro-2-fluoroacetyl)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22800750
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-8-(2-chloro-2-fluoroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 22800789
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-8-(2-chloro-2-fluoroacetyl)-19-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 22800749
[2-[(6S,8S,10R,13S,14S,16R,17S)-6-chloro-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 22817431
(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
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-dichloro-8-(2,2-difluoroacetyl)-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 22800777
(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
S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 88907818
(8S,10R,13S,14S,17R)-17-acetyl-6-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 70468257
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-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 66590333
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 22810539
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one (CID 22800805) is (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one is CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](Cl)C5=CC(=O)C=C[C@]5(C)C4=CC[C@]3(C)[C@]2(C(=O)C(F)Cl)O1.
What is the InChIKey of (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one?
The InChIKey is HXHZUYJAQCDEGG-BQPWAMKESA-N. The full InChI is InChI=1S/C24H27Cl2FO4/c1-21(2)30-18-11-15-13-10-17(25)16-9-12(28)5-7-22(16,3)14(13)6-8-23(15,4)24(18,31-21)19(29)20(26)27/h5-7,9,13,15,17-18,20H,8,10-11H2,1-4H3/t13-,15+,17+,18-,20?,22-,23+,24+/m1/s1.
What are the key properties of (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one?
(1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one has a molecular weight of 469.38 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one is sourced from PubChem (CID 22800805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).