(9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate

C20H26O4 — CID 520139

IUPAC(9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate
SMILESCC(=O)OC1CCC2C3CC=C4OC(=O)CCC4(C)C3=CCC12C
InChIInChI=1S/C20H26O4/c1-12(21)23-16-7-5-14-13-4-6-17-20(3,11-9-18(22)24-17)15(13)8-10-19(14,16)2/h6,8,13-14,16H,4-5,7,9-11H2,1-3H3
InChIKeyMAULLEFJDUURPT-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.91
Rot. Bonds1

About (9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate

(9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate (PubChem CID 520139) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate.

Molecular Properties

Compound Name(9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate
PubChem CID520139
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate
SMILESCC(=O)OC1CCC2C3CC=C4OC(=O)CCC4(C)C3=CCC12C
InChIInChI=1S/C20H26O4/c1-12(21)23-16-7-5-14-13-4-6-17-20(3,11-9-18(22)24-17)15(13)8-10-19(14,16)2/h6,8,13-14,16H,4-5,7,9-11H2,1-3H3
InChIKeyMAULLEFJDUURPT-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate?
The IUPAC name of (9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate (CID 520139) is (9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate.
What is the SMILES notation for (9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate?
The canonical SMILES for (9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate is CC(=O)OC1CCC2C3CC=C4OC(=O)CCC4(C)C3=CCC12C.
What is the InChIKey of (9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate?
The InChIKey is MAULLEFJDUURPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-12(21)23-16-7-5-14-13-4-6-17-20(3,11-9-18(22)24-17)15(13)8-10-19(14,16)2/h6,8,13-14,16H,4-5,7,9-11H2,1-3H3.
What are the key properties of (9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate?
(9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate has a molecular weight of 330.42 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,11-octahydro-1H-indeno[5,4-f]chromen-1-yl) acetate is sourced from PubChem (CID 520139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).