2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid

C20H20Cl2O6 — CID 22841135

IUPAC2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
SMILESCCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2OC(C)=O
InChIInChI=1S/C20H20Cl2O6/c1-3-5-20-6-4-11(24)7-13(20)16-12(19(20)28-10(2)23)8-14(17(21)18(16)22)27-9-15(25)26/h7-8,19H,3-6,9H2,1-2H3,(H,25,26)/t19?,20-/m1/s1
InChIKeyMCKZHSSXOYYJJK-GFOWMXPYSA-N
MW427.28 g/mol
LogP4.61
Rot. Bonds6

About 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid

2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid (PubChem CID 22841135) has the molecular formula C20H20Cl2O6 and a molecular weight of 427.28 g/mol. Its IUPAC name is 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
PubChem CID22841135
Molecular FormulaC20H20Cl2O6
Molecular Weight427.28 g/mol
Exact Mass426.06
IUPAC Name2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
SMILESCCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2OC(C)=O
InChIInChI=1S/C20H20Cl2O6/c1-3-5-20-6-4-11(24)7-13(20)16-12(19(20)28-10(2)23)8-14(17(21)18(16)22)27-9-15(25)26/h7-8,19H,3-6,9H2,1-2H3,(H,25,26)/t19?,20-/m1/s1
InChIKeyMCKZHSSXOYYJJK-GFOWMXPYSA-N
XLogP4.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]acetamide;2-[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]acetic acid
CID 70387287
2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 12806940
2-[(5,6-dichloro-9a-ethyl-3-oxo-2,9-dihydro-1H-fluoren-9-yl)oxy]acetic acid
CID 20520821
2-[(3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl)oxy]-N-methylsulfonylacetamide
CID 14306607
2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide
CID 21289571
2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride
CID 70438284
2-[[2-butyl-6,7-dichloro-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520862
4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid
CID 70387289
2-[(6,7-dichloro-2-cyclopropyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]acetic acid
CID 70552076
2-[[6,7-dichloro-2-(cyclopropylmethyl)-1-oxo-2-(3-oxobutyl)-3H-inden-5-yl]oxy]acetic acid
CID 20520771
2-[[(1Z)-6,7-dichloro-2-ethyl-1-hydroxyimino-2-methyl-3-phenyl-3H-inden-5-yl]oxy]acetic acid
CID 88839664
5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one
CID 54155242

Frequently Asked Questions

What is the IUPAC name of 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid (CID 22841135) is 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid is CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2OC(C)=O.
What is the InChIKey of 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid?
The InChIKey is MCKZHSSXOYYJJK-GFOWMXPYSA-N. The full InChI is InChI=1S/C20H20Cl2O6/c1-3-5-20-6-4-11(24)7-13(20)16-12(19(20)28-10(2)23)8-14(17(21)18(16)22)27-9-15(25)26/h7-8,19H,3-6,9H2,1-2H3,(H,25,26)/t19?,20-/m1/s1.
What are the key properties of 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid?
2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid has a molecular weight of 427.28 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid is sourced from PubChem (CID 22841135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).