16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

C24H34O6 — CID 162988179

IUPAC16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
SMILESCC(=O)OCC1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3OC(C)=O
InChIInChI=1S/C24H34O6/c1-14(25)29-13-16-12-24-11-8-18-22(3,9-5-10-23(18,4)21(27)28)19(24)7-6-17(16)20(24)30-15(2)26/h12,17-20H,5-11,13H2,1-4H3,(H,27,28)
InChIKeyYJYOZRWDYXVENI-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.12
Rot. Bonds4

About 16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid (PubChem CID 162988179) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid.

Molecular Properties

Compound Name16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
PubChem CID162988179
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
SMILESCC(=O)OCC1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3OC(C)=O
InChIInChI=1S/C24H34O6/c1-14(25)29-13-16-12-24-11-8-18-22(3,9-5-10-23(18,4)21(27)28)19(24)7-6-17(16)20(24)30-15(2)26/h12,17-20H,5-11,13H2,1-4H3,(H,27,28)
InChIKeyYJYOZRWDYXVENI-UHFFFAOYSA-N
XLogP4.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124893131
(1S,4R,5R,9S,10R,13S,15R,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 38349475
(1S,4R,5R,9S,10S,13S,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51693053
(1R,5S,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162982739
(1'R,2S,4'S,5'R,9'S,10'S,13'R,15'R)-15'-acetyloxy-5',9'-dimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 162870446
(1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 10805381
(1R,4R,5S,9R,13S,14S)-14-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23857578
(1S,4S,5R,9S,10S,13S)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5,14-dicarboxylic acid
CID 165358585
(1S,4R,5R,9R,10R,12R,13R,14R)-13-ethoxycarbonyl-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,14-dicarboxylic acid
CID 139076936
(1S,4R,5R,9R,10S,12S,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylic acid
CID 98657022
13-formyloxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 90132731
(1S,5R,9R,10S,13S,14S)-5,9-dimethyl-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5,13,14-tricarboxylic acid
CID 23307899

Frequently Asked Questions

What is the IUPAC name of 16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The IUPAC name of 16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid (CID 162988179) is 16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid.
What is the SMILES notation for 16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The canonical SMILES for 16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid is CC(=O)OCC1=CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3OC(C)=O.
What is the InChIKey of 16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
The InChIKey is YJYOZRWDYXVENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6/c1-14(25)29-13-16-12-24-11-8-18-22(3,9-5-10-23(18,4)21(27)28)19(24)7-6-17(16)20(24)30-15(2)26/h12,17-20H,5-11,13H2,1-4H3,(H,27,28).
What are the key properties of 16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid?
16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid has a molecular weight of 418.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid is sourced from PubChem (CID 162988179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).