methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C21H34O3 — CID 578772

IUPACmethyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CCC4CC3(CCC12)CC4(C)O
InChIInChI=1S/C21H34O3/c1-18-9-5-10-19(2,17(22)24-4)15(18)8-11-21-12-14(6-7-16(18)21)20(3,23)13-21/h14-16,23H,5-13H2,1-4H3
InChIKeyNQZVMGVMAPPTFX-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.32
Rot. Bonds1

About methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 578772) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID578772
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C3CCC4CC3(CCC12)CC4(C)O
InChIInChI=1S/C21H34O3/c1-18-9-5-10-19(2,17(22)24-4)15(18)8-11-21-12-14(6-7-16(18)21)20(3,23)13-21/h14-16,23H,5-13H2,1-4H3
InChIKeyNQZVMGVMAPPTFX-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

(1S,4R,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 162952057
(1R,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 22295571
(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 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
(1S,4S,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827400
(1S,4R,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827398
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455
(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
methyl (1S,4S,5R,9S,10R,13S,14S)-14-(1,3-diazinan-2-yl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 73348782
methyl (5R,9S)-5,9-dimethyl-13-(methylsulfinylmethyl)tetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 10177827
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (5S,9S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23786434
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102

Frequently Asked Questions

What is the IUPAC name of methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 578772) is methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is COC(=O)C1(C)CCCC2(C)C3CCC4CC3(CCC12)CC4(C)O.
What is the InChIKey of methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is NQZVMGVMAPPTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-18-9-5-10-19(2,17(22)24-4)15(18)8-11-21-12-14(6-7-16(18)21)20(3,23)13-21/h14-16,23H,5-13H2,1-4H3.
What are the key properties of methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 334.50 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 578772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).