12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione

C21H24O3 — CID 68918978

IUPAC12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione
SMILESCC(C)C1=CC2OC3=C(CC2(C)CC1)C(=O)C1=C(CCC=C1)C3=O
InChIInChI=1S/C21H24O3/c1-12(2)13-8-9-21(3)11-16-18(22)14-6-4-5-7-15(14)19(23)20(16)24-17(21)10-13/h4,6,10,12,17H,5,7-9,11H2,1-3H3
InChIKeyWZWYXMXYUTZRST-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.21
Rot. Bonds1

About 12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione

12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione (PubChem CID 68918978) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione.

Molecular Properties

Compound Name12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione
PubChem CID68918978
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione
SMILESCC(C)C1=CC2OC3=C(CC2(C)CC1)C(=O)C1=C(CCC=C1)C3=O
InChIInChI=1S/C21H24O3/c1-12(2)13-8-9-21(3)11-16-18(22)14-6-4-5-7-15(14)19(23)20(16)24-17(21)10-13/h4,6,10,12,17H,5,7-9,11H2,1-3H3
InChIKeyWZWYXMXYUTZRST-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione?
The IUPAC name of 12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione (CID 68918978) is 12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione.
What is the SMILES notation for 12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione?
The canonical SMILES for 12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione is CC(C)C1=CC2OC3=C(CC2(C)CC1)C(=O)C1=C(CCC=C1)C3=O.
What is the InChIKey of 12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione?
The InChIKey is WZWYXMXYUTZRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-12(2)13-8-9-21(3)11-16-18(22)14-6-4-5-7-15(14)19(23)20(16)24-17(21)10-13/h4,6,10,12,17H,5,7-9,11H2,1-3H3.
What are the key properties of 12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione?
12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione has a molecular weight of 324.42 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12a-methyl-3-propan-2-yl-1,2,4a,7,8,12-hexahydrobenzo[b]xanthene-6,11-dione is sourced from PubChem (CID 68918978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).