5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C26H40O6 — CID 75170402

IUPAC5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCC(=O)OCC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4COC(=O)C(C)C
InChIInChI=1S/C26H40O6/c1-16(2)22(28)31-14-19-13-25-11-8-21-24(4,20(25)7-6-18(19)12-25)9-5-10-26(21,23(29)30)15-32-17(3)27/h16,18-21H,5-15H2,1-4H3,(H,29,30)
InChIKeyYXAGJAFSQKHJEB-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.84
Rot. Bonds6

About 5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 75170402) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is 5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID75170402
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCC(=O)OCC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4COC(=O)C(C)C
InChIInChI=1S/C26H40O6/c1-16(2)22(28)31-14-19-13-25-11-8-21-24(4,20(25)7-6-18(19)12-25)9-5-10-26(21,23(29)30)15-32-17(3)27/h16,18-21H,5-15H2,1-4H3,(H,29,30)
InChIKeyYXAGJAFSQKHJEB-UHFFFAOYSA-N
XLogP4.84
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4S,5R,9S,10R,13S,14S)-5-(acetyloxymethyl)-9-methyl-14-(3-methyl-2-oxobutyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 46881129
5-(acetyloxymethyl)-9-methyl-14-(3-methyl-2-oxobutyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75224214
(1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate
CID 139037642
[(1R,4R,9R,10S,13R,14R)-5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 90937654
(1S,4S,5R,9S,10R,13R)-9-methyl-14-methylidene-5-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162966857
(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163080611
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
(1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162995007
(1S,5R,9S,13S,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3000474
(1R,4R,5S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51436397
(1R,4S,5S,9R,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 38356827
(1S,4S,5S,9S,10R,13R,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102296031

Frequently Asked Questions

What is the IUPAC name of 5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of 5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 75170402) is 5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for 5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for 5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is CC(=O)OCC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4COC(=O)C(C)C.
What is the InChIKey of 5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is YXAGJAFSQKHJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6/c1-16(2)22(28)31-14-19-13-25-11-8-21-24(4,20(25)7-6-18(19)12-25)9-5-10-26(21,23(29)30)15-32-17(3)27/h16,18-21H,5-15H2,1-4H3,(H,29,30).
What are the key properties of 5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 448.60 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 75170402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).