methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate

C18H23FO2 — CID 158601352

IUPACmethyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate
SMILESCOC(=O)[C@@H](C)CC[C@H](C)CC1=CCc2ccc(F)cc21
InChIInChI=1S/C18H23FO2/c1-12(4-5-13(2)18(20)21-3)10-15-7-6-14-8-9-16(19)11-17(14)15/h7-9,11-13H,4-6,10H2,1-3H3/t12-,13-/m0/s1
InChIKeyHVRDTVIYSFEGPG-STQMWFEESA-N
MW290.38 g/mol
LogP4.38
Rot. Bonds6

About methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate

methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate (PubChem CID 158601352) has the molecular formula C18H23FO2 and a molecular weight of 290.38 g/mol. Its IUPAC name is methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate
PubChem CID158601352
Molecular FormulaC18H23FO2
Molecular Weight290.38 g/mol
Exact Mass290.17
IUPAC Namemethyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate
SMILESCOC(=O)[C@@H](C)CC[C@H](C)CC1=CCc2ccc(F)cc21
InChIInChI=1S/C18H23FO2/c1-12(4-5-13(2)18(20)21-3)10-15-7-6-14-8-9-16(19)11-17(14)15/h7-9,11-13H,4-6,10H2,1-3H3/t12-,13-/m0/s1
InChIKeyHVRDTVIYSFEGPG-STQMWFEESA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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cobalt;5-fluoro-3-propyl-1H-indene
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(3S)-3-amino-4-(6-methyl-3H-inden-1-yl)butan-2-one
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methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
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(6-fluoro-3H-inden-1-yl) butanoate
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methyl 3-[3-(3H-inden-1-yl)-2-methylpropyl]bicyclo[1.1.1]pentane-1-carboxylate
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methyl 2-(2,5-difluorophenyl)propanoate
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methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
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methyl 2-(4-fluoro-2-hydroxyphenyl)propanoate
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CID 159670756

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate?
The IUPAC name of methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate (CID 158601352) is methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate.
What is the SMILES notation for methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate?
The canonical SMILES for methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate is COC(=O)[C@@H](C)CC[C@H](C)CC1=CCc2ccc(F)cc21.
What is the InChIKey of methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate?
The InChIKey is HVRDTVIYSFEGPG-STQMWFEESA-N. The full InChI is InChI=1S/C18H23FO2/c1-12(4-5-13(2)18(20)21-3)10-15-7-6-14-8-9-16(19)11-17(14)15/h7-9,11-13H,4-6,10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate?
methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate has a molecular weight of 290.38 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-6-(6-fluoro-3H-inden-1-yl)-2,5-dimethylhexanoate is sourced from PubChem (CID 158601352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).