methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C21H34O4 — CID 46233487

IUPACmethyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@]4(O)CO
InChIInChI=1S/C21H34O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15+,16+,18-,19-,20+,21+/m1/s1
InChIKeyCZYWWRRSTIZTFL-SJIZYOMUSA-N
MW350.50 g/mol
LogP3.30
Rot. Bonds2

About methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 46233487) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID46233487
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@]4(O)CO
InChIInChI=1S/C21H34O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15+,16+,18-,19-,20+,21+/m1/s1
InChIKeyCZYWWRRSTIZTFL-SJIZYOMUSA-N
XLogP3.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 46233487) is methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@]4(O)CO.
What is the InChIKey of methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is CZYWWRRSTIZTFL-SJIZYOMUSA-N. The full InChI is InChI=1S/C21H34O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15+,16+,18-,19-,20+,21+/m1/s1.
What are the key properties of methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 46233487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).