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

C21H34O3 — CID 163080611

IUPAC(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCOC[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C21H34O3/c1-19-8-4-9-20(2,18(22)23)16(19)7-10-21-11-14(5-6-17(19)21)15(12-21)13-24-3/h14-17H,4-13H2,1-3H3,(H,22,23)/t14-,15-,16+,17-,19-,20-,21+/m1/s1
InChIKeyZJWVIZJOTTXJSA-YTBFPPQDSA-N
MW334.50 g/mol
LogP4.75
Rot. Bonds3

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

(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 163080611) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID163080611
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCOC[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3
InChIInChI=1S/C21H34O3/c1-19-8-4-9-20(2,18(22)23)16(19)7-10-21-11-14(5-6-17(19)21)15(12-21)13-24-3/h14-17H,4-13H2,1-3H3,(H,22,23)/t14-,15-,16+,17-,19-,20-,21+/m1/s1
InChIKeyZJWVIZJOTTXJSA-YTBFPPQDSA-N
XLogP4.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(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
(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
(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,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162995007
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(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
[(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
5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75170402
[(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
CID 163097129
(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
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (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) is (1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is COC[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is ZJWVIZJOTTXJSA-YTBFPPQDSA-N. The full InChI is InChI=1S/C21H34O3/c1-19-8-4-9-20(2,18(22)23)16(19)7-10-21-11-14(5-6-17(19)21)15(12-21)13-24-3/h14-17H,4-13H2,1-3H3,(H,22,23)/t14-,15-,16+,17-,19-,20-,21+/m1/s1.
What are the key properties of (1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 334.50 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 163080611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).