methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate

C23H36O5 — CID 71067625

IUPACmethyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CC4CCC3(CCC12)CC4(O)COC(C)=O
InChIInChI=1S/C23H36O5/c1-15(24)28-14-23(26)13-22-10-6-16(23)12-18(22)20(2)8-5-9-21(3,19(25)27-4)17(20)7-11-22/h16-18,26H,5-14H2,1-4H3
InChIKeyGQLZUIXFOJYYHD-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.87
Rot. Bonds3

About methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate

methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 71067625) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
PubChem CID71067625
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CC4CCC3(CCC12)CC4(O)COC(C)=O
InChIInChI=1S/C23H36O5/c1-15(24)28-14-23(26)13-22-10-6-16(23)12-18(22)20(2)8-5-9-21(3,19(25)27-4)17(20)7-11-22/h16-18,26H,5-14H2,1-4H3
InChIKeyGQLZUIXFOJYYHD-UHFFFAOYSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

[(1S,4S,5R,9S,10R,13R,14S)-5,14-dihydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71605363
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102501426
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
methyl (5R,9S)-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 10177827
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
(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102056175
(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 (1S,4S,5R,9S,10S,13S)-14-(aminomethyl)-14-hydroxy-5,9,13-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 71486605
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977
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 (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 15098703

Frequently Asked Questions

What is the IUPAC name of methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate (CID 71067625) is methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is COC(=O)C1(C)CCCC2(C)C3CC4CCC3(CCC12)CC4(O)COC(C)=O.
What is the InChIKey of methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is GQLZUIXFOJYYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-15(24)28-14-23(26)13-22-10-6-16(23)12-18(22)20(2)8-5-9-21(3,19(25)27-4)17(20)7-11-22/h16-18,26H,5-14H2,1-4H3.
What are the key properties of methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate?
methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 71067625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).