(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid

C21H34O2 — CID 57174110

IUPAC(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(C)C(C(=O)O)CC[C@]4(C)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C21H34O2/c1-13-11-21-10-8-16-19(2,3)15(18(22)23)7-9-20(16,4)17(21)6-5-14(13)12-21/h13-17H,5-12H2,1-4H3,(H,22,23)/t13-,14-,15?,16+,17-,20+,21+/m1/s1
InChIKeyFXMIIIWNXSULKW-PSQLRSIFSA-N
MW318.50 g/mol
LogP5.37
Rot. Bonds1

About (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid

(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid (PubChem CID 57174110) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid
PubChem CID57174110
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(C)C(C(=O)O)CC[C@]4(C)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C21H34O2/c1-13-11-21-10-8-16-19(2,3)15(18(22)23)7-9-20(16,4)17(21)6-5-14(13)12-21/h13-17H,5-12H2,1-4H3,(H,22,23)/t13-,14-,15?,16+,17-,20+,21+/m1/s1
InChIKeyFXMIIIWNXSULKW-PSQLRSIFSA-N
XLogP5.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid 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]hexadec-6-ene-5-carboxylic acid
CID 68663436
(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 68663374
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 87749739
[(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,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid
CID 90780329
(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 129316554
(1S,4S,9S,10R,13S,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 102004394
(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 5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
CID 162978068
(4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene
CID 3033942
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid?
The IUPAC name of (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid (CID 57174110) is (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid.
What is the SMILES notation for (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid?
The canonical SMILES for (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid is C[C@@H]1C[C@]23CC[C@H]4C(C)(C)C(C(=O)O)CC[C@]4(C)[C@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid?
The InChIKey is FXMIIIWNXSULKW-PSQLRSIFSA-N. The full InChI is InChI=1S/C21H34O2/c1-13-11-21-10-8-16-19(2,3)15(18(22)23)7-9-20(16,4)17(21)6-5-14(13)12-21/h13-17H,5-12H2,1-4H3,(H,22,23)/t13-,14-,15?,16+,17-,20+,21+/m1/s1.
What are the key properties of (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid?
(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid has a molecular weight of 318.50 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid is sourced from PubChem (CID 57174110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).