4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one

C25H36F2O6 — CID 177352803

IUPAC4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one
SMILESCCCC1OC2CC3C(CF)C(F)(C4(C)CCC(=O)C=C4C)C(O)CC3(C)C2(C(=O)CO)O1
InChIInChI=1S/C25H36F2O6/c1-5-6-21-32-20-10-16-17(12-26)24(27,22(3)8-7-15(29)9-14(22)2)18(30)11-23(16,4)25(20,33-21)19(31)13-28/h9,16-18,20-21,28,30H,5-8,10-13H2,1-4H3
InChIKeyUMTUVVKNOKDYLZ-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.23
Rot. Bonds6

About 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one

4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one (PubChem CID 177352803) has the molecular formula C25H36F2O6 and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one
PubChem CID177352803
Molecular FormulaC25H36F2O6
Molecular Weight470.55 g/mol
Exact Mass470.25
IUPAC Name4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one
SMILESCCCC1OC2CC3C(CF)C(F)(C4(C)CCC(=O)C=C4C)C(O)CC3(C)C2(C(=O)CO)O1
InChIInChI=1S/C25H36F2O6/c1-5-6-21-32-20-10-16-17(12-26)24(27,22(3)8-7-15(29)9-14(22)2)18(30)11-23(16,4)25(20,33-21)19(31)13-28/h9,16-18,20-21,28,30H,5-8,10-13H2,1-4H3
InChIKeyUMTUVVKNOKDYLZ-UHFFFAOYSA-N
XLogP3.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-16,19-dione
CID 15908078
diethoxyphosphoryl (1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-8-carboxylate
CID 10793200
(2S,3S,4S,5R)-6-[2-[(9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10146421
(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
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,6R,8S,9S,11S,12R,13S)-12-bromo-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11081766
(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,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
12,19-difluoro-11-hydroxy-9,13-dimethyl-8-methylsulfinyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 154699824
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-butanoyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 149228880
(1S,2S,4R,8S,9S,11S,12S,13R,14S,18R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxahexacyclo[10.8.0.02,9.04,8.013,18.014,18]icos-16-en-15-one
CID 169443042
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-ethyl-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 170738359

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one (CID 177352803) is 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one is CCCC1OC2CC3C(CF)C(F)(C4(C)CCC(=O)C=C4C)C(O)CC3(C)C2(C(=O)CO)O1.
What is the InChIKey of 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one?
The InChIKey is UMTUVVKNOKDYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O6/c1-5-6-21-32-20-10-16-17(12-26)24(27,22(3)8-7-15(29)9-14(22)2)18(30)11-23(16,4)25(20,33-21)19(31)13-28/h9,16-18,20-21,28,30H,5-8,10-13H2,1-4H3.
What are the key properties of 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one?
4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one has a molecular weight of 470.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-5-(fluoromethyl)-7-hydroxy-8b-(2-hydroxyacetyl)-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-6-yl]-3,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177352803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).