17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol

C22H20O3 — CID 23573968

IUPAC17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol
SMILESCOc1ccc2c3c(cc(O)c2c1)C1COCC1c1cc(C)ccc1-3
InChIInChI=1S/C22H20O3/c1-12-3-5-14-16(7-12)19-10-25-11-20(19)18-9-21(23)17-8-13(24-2)4-6-15(17)22(14)18/h3-9,19-20,23H,10-11H2,1-2H3
InChIKeyKPCUIASCRACCLI-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.74
Rot. Bonds1

About 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol

17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol (PubChem CID 23573968) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol.

Molecular Properties

Compound Name17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol
PubChem CID23573968
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol
SMILESCOc1ccc2c3c(cc(O)c2c1)C1COCC1c1cc(C)ccc1-3
InChIInChI=1S/C22H20O3/c1-12-3-5-14-16(7-12)19-10-25-11-20(19)18-9-21(23)17-8-13(24-2)4-6-15(17)22(14)18/h3-9,19-20,23H,10-11H2,1-2H3
InChIKeyKPCUIASCRACCLI-UHFFFAOYSA-N
XLogP4.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol?
The IUPAC name of 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol (CID 23573968) is 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol.
What is the SMILES notation for 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol?
The canonical SMILES for 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol is COc1ccc2c3c(cc(O)c2c1)C1COCC1c1cc(C)ccc1-3.
What is the InChIKey of 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol?
The InChIKey is KPCUIASCRACCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3/c1-12-3-5-14-16(7-12)19-10-25-11-20(19)18-9-21(23)17-8-13(24-2)4-6-15(17)22(14)18/h3-9,19-20,23H,10-11H2,1-2H3.
What are the key properties of 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol?
17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol has a molecular weight of 332.40 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-9-methyl-4-oxapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(21),7(12),8,10,13,15,17,19-octaen-20-ol is sourced from PubChem (CID 23573968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).