(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

C24H36O4 — CID 162966857

IUPAC(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
SMILESC=C1C[C@@]23CC[C@@H]4[C@](COC(=O)C(C)C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C24H36O4/c1-15(2)20(25)28-14-24(21(26)27)10-5-9-22(4)18-7-6-17-13-23(18,12-16(17)3)11-8-19(22)24/h15,17-19H,3,5-14H2,1-2,4H3,(H,26,27)/t17-,18+,19+,22+,23-,24+/m1/s1
InChIKeyBIFKLLRTOFMYSQ-UUFXIILRSA-N
MW388.55 g/mol
LogP5.22
Rot. Bonds4

About (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

(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 (PubChem CID 162966857) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162966857
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(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
SMILESC=C1C[C@@]23CC[C@@H]4[C@](COC(=O)C(C)C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C24H36O4/c1-15(2)20(25)28-14-24(21(26)27)10-5-9-22(4)18-7-6-17-13-23(18,12-16(17)3)11-8-19(22)24/h15,17-19H,3,5-14H2,1-2,4H3,(H,26,27)/t17-,18+,19+,22+,23-,24+/m1/s1
InChIKeyBIFKLLRTOFMYSQ-UUFXIILRSA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

9-methyl-5-(2-methylbut-2-enoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162974198
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75170402
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
4-[[(1S,4S,5R,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-4-oxobutanoic acid
CID 101289623
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,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
[(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanetriol
CID 177386264

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@@]23CC[C@@H]4[C@](COC(=O)C(C)C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of (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?
The InChIKey is BIFKLLRTOFMYSQ-UUFXIILRSA-N. The full InChI is InChI=1S/C24H36O4/c1-15(2)20(25)28-14-24(21(26)27)10-5-9-22(4)18-7-6-17-13-23(18,12-16(17)3)11-8-19(22)24/h15,17-19H,3,5-14H2,1-2,4H3,(H,26,27)/t17-,18+,19+,22+,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162966857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).