[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

C22H36O2 — CID 118325757

IUPAC[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESCC(=O)OCC1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@@H]12)[C@H](C)C3
InChIInChI=1S/C22H36O2/c1-15-12-22-11-8-18-20(3,14-24-16(2)23)9-5-10-21(18,4)19(22)7-6-17(15)13-22/h15,17-19H,5-14H2,1-4H3/t15-,17-,18+,19-,20?,21+,22+/m1/s1
InChIKeyIZLBXBZITWHSHQ-FYGMZBBRSA-N
MW332.53 g/mol
LogP5.60
Rot. Bonds2

About [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (PubChem CID 118325757) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.

Molecular Properties

Compound Name[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID118325757
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESCC(=O)OCC1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@@H]12)[C@H](C)C3
InChIInChI=1S/C22H36O2/c1-15-12-22-11-8-18-20(3,14-24-16(2)23)9-5-10-21(18,4)19(22)7-6-17(15)13-22/h15,17-19H,5-14H2,1-4H3/t15-,17-,18+,19-,20?,21+,22+/m1/s1
InChIKeyIZLBXBZITWHSHQ-FYGMZBBRSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate with MolForge

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Related Compounds

(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 87749739
(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,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
[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 56945476
5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75170402
[(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
(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid
CID 57174110
2-[(4bS,6aR,7S,10aR,10bS)-7-(acetyloxymethyl)-4b,7,10a-trimethyl-2,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydro-1H-naphtho[2,1-f]isoquinolin-2-ium-2-yl]acetate
CID 163120308
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The IUPAC name of [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (CID 118325757) is [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.
What is the SMILES notation for [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The canonical SMILES for [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is CC(=O)OCC1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@@H]12)[C@H](C)C3.
What is the InChIKey of [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The InChIKey is IZLBXBZITWHSHQ-FYGMZBBRSA-N. The full InChI is InChI=1S/C22H36O2/c1-15-12-22-11-8-18-20(3,14-24-16(2)23)9-5-10-21(18,4)19(22)7-6-17(15)13-22/h15,17-19H,5-14H2,1-4H3/t15-,17-,18+,19-,20?,21+,22+/m1/s1.
What are the key properties of [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate has a molecular weight of 332.53 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is sourced from PubChem (CID 118325757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).