methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C21H32O3 — CID 14137330

IUPACmethyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1CC23CCC4C(C)(CCC(O)C4(C)C(=O)OC)C2CCC1C3
InChIInChI=1S/C21H32O3/c1-13-11-21-10-7-15-19(2,16(21)6-5-14(13)12-21)9-8-17(22)20(15,3)18(23)24-4/h14-17,22H,1,5-12H2,2-4H3
InChIKeyJMKJPGFSJDTIND-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.10
Rot. Bonds1

About methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 14137330) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID14137330
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1CC23CCC4C(C)(CCC(O)C4(C)C(=O)OC)C2CCC1C3
InChIInChI=1S/C21H32O3/c1-13-11-21-10-7-15-19(2,16(21)6-5-14(13)12-21)9-8-17(22)20(15,3)18(23)24-4/h14-17,22H,1,5-12H2,2-4H3
InChIKeyJMKJPGFSJDTIND-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Related Compounds

methyl (1S,4S,5S,6R,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 162864614
6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162963413
(1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162963415
(1S,4S,5S,6S,9S,10R,13R)-5,9-dimethyl-6-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163018778
4-[[(1S,4S,5R,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-4-oxobutanoic acid
CID 101289623
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
5,9-dimethyl-14-methylidene-6-(3-phenylprop-2-enoyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 155886201
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
(1S,4S,5R,9S,10R,13R)-N-cyclohexyl-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 24866275

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 14137330) is methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1CC23CCC4C(C)(CCC(O)C4(C)C(=O)OC)C2CCC1C3.
What is the InChIKey of methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is JMKJPGFSJDTIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-13-11-21-10-7-15-19(2,16(21)6-5-14(13)12-21)9-8-17(22)20(15,3)18(23)24-4/h14-17,22H,1,5-12H2,2-4H3.
What are the key properties of methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 14137330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).