(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate

C20H30O3 — CID 540806

IUPAC(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate
SMILESCC(=O)OC1CCC2C3CCC4CC(=O)CC4(C)C3CCC12C
InChIInChI=1S/C20H30O3/c1-12(21)23-18-7-6-16-15-5-4-13-10-14(22)11-20(13,3)17(15)8-9-19(16,18)2/h13,15-18H,4-11H2,1-3H3
InChIKeyKZDDFUXUOIKOLA-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.14
Rot. Bonds1

About (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate

(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate (PubChem CID 540806) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate.

Molecular Properties

Compound Name(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate
PubChem CID540806
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate
SMILESCC(=O)OC1CCC2C3CCC4CC(=O)CC4(C)C3CCC12C
InChIInChI=1S/C20H30O3/c1-12(21)23-18-7-6-16-15-5-4-13-10-14(22)11-20(13,3)17(15)8-9-19(16,18)2/h13,15-18H,4-11H2,1-3H3
InChIKeyKZDDFUXUOIKOLA-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate?
The IUPAC name of (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate (CID 540806) is (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate.
What is the SMILES notation for (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate?
The canonical SMILES for (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate is CC(=O)OC1CCC2C3CCC4CC(=O)CC4(C)C3CCC12C.
What is the InChIKey of (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate?
The InChIKey is KZDDFUXUOIKOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(21)23-18-7-6-16-15-5-4-13-10-14(22)11-20(13,3)17(15)8-9-19(16,18)2/h13,15-18H,4-11H2,1-3H3.
What are the key properties of (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate?
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate has a molecular weight of 318.46 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl) acetate is sourced from PubChem (CID 540806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).