methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate

C22H28O3 — CID 12933644

IUPACmethyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate
SMILESCOC(=O)C12C3C4CCCC4C4C3C3C5C6C(CCC6C1(O)C45C)C32
InChIInChI=1S/C22H28O3/c1-20-15-8-4-3-5-9(8)16-13(15)14-17-10-6-7-11(12(10)18(14)20)22(20,24)21(16,17)19(23)25-2/h8-18,24H,3-7H2,1-2H3
InChIKeyLHSMBRLTQUGMJF-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.72
Rot. Bonds1

About methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate

methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate (PubChem CID 12933644) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate.

Molecular Properties

Compound Namemethyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate
PubChem CID12933644
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Namemethyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate
SMILESCOC(=O)C12C3C4CCCC4C4C3C3C5C6C(CCC6C1(O)C45C)C32
InChIInChI=1S/C22H28O3/c1-20-15-8-4-3-5-9(8)16-13(15)14-17-10-6-7-11(12(10)18(14)20)22(20,24)21(16,17)19(23)25-2/h8-18,24H,3-7H2,1-2H3
InChIKeyLHSMBRLTQUGMJF-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate?
The IUPAC name of methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate (CID 12933644) is methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate.
What is the SMILES notation for methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate?
The canonical SMILES for methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate is COC(=O)C12C3C4CCCC4C4C3C3C5C6C(CCC6C1(O)C45C)C32.
What is the InChIKey of methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate?
The InChIKey is LHSMBRLTQUGMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-20-15-8-4-3-5-9(8)16-13(15)14-17-10-6-7-11(12(10)18(14)20)22(20,24)21(16,17)19(23)25-2/h8-18,24H,3-7H2,1-2H3.
What are the key properties of methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate?
methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate has a molecular weight of 340.46 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate is sourced from PubChem (CID 12933644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).