2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione

C17H24O3 — CID 123334054

IUPAC2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione
SMILESCC1CC2OC3CC=CC(=O)C3C(C)C2(C)C(=O)C1C
InChIInChI=1S/C17H24O3/c1-9-8-14-17(4,16(19)10(9)2)11(3)15-12(18)6-5-7-13(15)20-14/h5-6,9-11,13-15H,7-8H2,1-4H3
InChIKeyPLWLRRUTYSAQRY-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.79
Rot. Bonds

About 2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione

2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione (PubChem CID 123334054) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione.

Molecular Properties

Compound Name2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione
PubChem CID123334054
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione
SMILESCC1CC2OC3CC=CC(=O)C3C(C)C2(C)C(=O)C1C
InChIInChI=1S/C17H24O3/c1-9-8-14-17(4,16(19)10(9)2)11(3)15-12(18)6-5-7-13(15)20-14/h5-6,9-11,13-15H,7-8H2,1-4H3
InChIKeyPLWLRRUTYSAQRY-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione?
The IUPAC name of 2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione (CID 123334054) is 2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione.
What is the SMILES notation for 2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione?
The canonical SMILES for 2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione is CC1CC2OC3CC=CC(=O)C3C(C)C2(C)C(=O)C1C.
What is the InChIKey of 2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione?
The InChIKey is PLWLRRUTYSAQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-9-8-14-17(4,16(19)10(9)2)11(3)15-12(18)6-5-7-13(15)20-14/h5-6,9-11,13-15H,7-8H2,1-4H3.
What are the key properties of 2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione?
2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione has a molecular weight of 276.38 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,9a-tetramethyl-2,3,4,4a,5,8a,9,10a-octahydroxanthene-1,8-dione is sourced from PubChem (CID 123334054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).