(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

C24H32ClFO6 — CID 169436627

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1
InChIInChI=1S/C24H32ClFO6/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(27)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-25/h7,13-14,16-17,19,28-29H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKeyCOLHSEYKGIBLHC-VSXGLTOVSA-N
MW470.97 g/mol
LogP2.86
Rot. Bonds2

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (PubChem CID 169436627) has the molecular formula C24H32ClFO6 and a molecular weight of 470.97 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
PubChem CID169436627
Molecular FormulaC24H32ClFO6
Molecular Weight470.97 g/mol
Exact Mass470.19
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1
InChIInChI=1S/C24H32ClFO6/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(27)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-25/h7,13-14,16-17,19,28-29H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKeyCOLHSEYKGIBLHC-VSXGLTOVSA-N
XLogP2.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.97
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one with MolForge

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Related Compounds

(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
12-fluoro-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 53461486
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-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 56840847
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2,2-dichloroacetyl)-12,19-difluoro-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 22800730
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12,17,19-trifluoro-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 23235842
(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
2-[(1S,2R,4R,8S,9S,11S,12R,13S,19R)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetic acid
CID 126968809
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-cyclohexyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 10185785
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (CID 169436627) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The InChIKey is COLHSEYKGIBLHC-VSXGLTOVSA-N. The full InChI is InChI=1S/C24H32ClFO6/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(27)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-25/h7,13-14,16-17,19,28-29H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one has a molecular weight of 470.97 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is sourced from PubChem (CID 169436627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).