methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate

C17H26NO3+ — CID 4868247

IUPACmethyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate
SMILESCOC(=O)C1=C2CC3C[NH+]4CCCC(C(O)C1)C24CC3C
InChIInChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h10-11,13,15,19H,3-9H2,1-2H3/p+1
InChIKeyQLVYEQJRDUIHRS-UHFFFAOYSA-O
MW292.40 g/mol
LogP0.31
Rot. Bonds1

About methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate

methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate (PubChem CID 4868247) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate
PubChem CID4868247
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Namemethyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate
SMILESCOC(=O)C1=C2CC3C[NH+]4CCCC(C(O)C1)C24CC3C
InChIInChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h10-11,13,15,19H,3-9H2,1-2H3/p+1
InChIKeyQLVYEQJRDUIHRS-UHFFFAOYSA-O
XLogP0.31
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate?
The IUPAC name of methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate (CID 4868247) is methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate?
The canonical SMILES for methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate is COC(=O)C1=C2CC3C[NH+]4CCCC(C(O)C1)C24CC3C.
What is the InChIKey of methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate?
The InChIKey is QLVYEQJRDUIHRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h10-11,13,15,19H,3-9H2,1-2H3/p+1.
What are the key properties of methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate?
methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-14-methyl-3-azoniatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate is sourced from PubChem (CID 4868247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).