5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione

C20H26O5 — CID 162983196

IUPAC5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione
SMILESCC1(C)CCCC2(C)C3CCC45CC(=O)OC4OC(O5)C3=CC(=O)C12
InChIInChI=1S/C20H26O5/c1-18(2)6-4-7-19(3)12-5-8-20-10-14(22)23-17(20)24-16(25-20)11(12)9-13(21)15(18)19/h9,12,15-17H,4-8,10H2,1-3H3
InChIKeyBKJQOXVYESWIQG-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.12
Rot. Bonds

About 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione

5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione (PubChem CID 162983196) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione.

Molecular Properties

Compound Name5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione
PubChem CID162983196
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione
SMILESCC1(C)CCCC2(C)C3CCC45CC(=O)OC4OC(O5)C3=CC(=O)C12
InChIInChI=1S/C20H26O5/c1-18(2)6-4-7-19(3)12-5-8-20-10-14(22)23-17(20)24-16(25-20)11(12)9-13(21)15(18)19/h9,12,15-17H,4-8,10H2,1-3H3
InChIKeyBKJQOXVYESWIQG-UHFFFAOYSA-N
XLogP3.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione?
The IUPAC name of 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione (CID 162983196) is 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione.
What is the SMILES notation for 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione?
The canonical SMILES for 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione is CC1(C)CCCC2(C)C3CCC45CC(=O)OC4OC(O5)C3=CC(=O)C12.
What is the InChIKey of 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione?
The InChIKey is BKJQOXVYESWIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-18(2)6-4-7-19(3)12-5-8-20-10-14(22)23-17(20)24-16(25-20)11(12)9-13(21)15(18)19/h9,12,15-17H,4-8,10H2,1-3H3.
What are the key properties of 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione?
5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione has a molecular weight of 346.42 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,9-trimethyl-15,17,20-trioxapentacyclo[12.5.1.01,16.04,13.05,10]icos-12-ene-11,18-dione is sourced from PubChem (CID 162983196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).