methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C21H31FO3 — CID 100994861

IUPACmethyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C(=O)[C@@H]4C)[C@@H](F)C[C@@H]21
InChIInChI=1S/C21H31FO3/c1-12-13-6-7-14-19(2)8-5-9-20(3,18(24)25-4)15(19)10-16(22)21(14,11-13)17(12)23/h12-16H,5-11H2,1-4H3/t12-,13-,14+,15+,16+,19+,20-,21-/m1/s1
InChIKeyJVVVFNXPCBTJGF-WOKAQLAESA-N
MW350.47 g/mol
LogP4.34
Rot. Bonds1

About methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 100994861) has the molecular formula C21H31FO3 and a molecular weight of 350.47 g/mol. Its IUPAC name is methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID100994861
Molecular FormulaC21H31FO3
Molecular Weight350.47 g/mol
Exact Mass350.23
IUPAC Namemethyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C(=O)[C@@H]4C)[C@@H](F)C[C@@H]21
InChIInChI=1S/C21H31FO3/c1-12-13-6-7-14-19(2)8-5-9-20(3,18(24)25-4)15(19)10-16(22)21(14,11-13)17(12)23/h12-16H,5-11H2,1-4H3/t12-,13-,14+,15+,16+,19+,20-,21-/m1/s1
InChIKeyJVVVFNXPCBTJGF-WOKAQLAESA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

2-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162936021
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
methyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859407
methyl (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 134442674
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 21116461
methyl 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 22296184
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
methyl (1S,4S,5R,9S,10R,13S,14S)-14-(1,3-diazinan-2-yl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 73348782
(1R,4R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162879066

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 100994861) is methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C(=O)[C@@H]4C)[C@@H](F)C[C@@H]21.
What is the InChIKey of methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is JVVVFNXPCBTJGF-WOKAQLAESA-N. The full InChI is InChI=1S/C21H31FO3/c1-12-13-6-7-14-19(2)8-5-9-20(3,18(24)25-4)15(19)10-16(22)21(14,11-13)17(12)23/h12-16H,5-11H2,1-4H3/t12-,13-,14+,15+,16+,19+,20-,21-/m1/s1.
What are the key properties of methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 350.47 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 100994861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).