4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one

C54H94O12 — CID 161175886

IUPAC4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one
SMILESCC.CC.CC.CC.CC.CC.O=C1CCC2(CCCCC2)O1.O=C1OCC2C3CCC(O3)C12.O=C1OCC2CC3CC1C2C3.O=C1OCC2CC3CC1C2O3.O=C1OCC2CCCC1C2
InChIInChI=1S/C9H12O2.C9H14O2.2C8H10O3.C8H12O2.6C2H6/c10-9-8-3-5-1-6(4-11-9)7(8)2-5;10-8-4-7-9(11-8)5-2-1-3-6-9;9-8-6-2-5-1-4(3-10-8)7(6)11-5;9-8-7-4(3-10-8)5-1-2-6(7)11-5;9-8-7-3-1-2-6(4-7)5-10-8;6*1-2/h5-8H,1-4H2;1-7H2;2*4-7H,1-3H2;6-7H,1-5H2;6*1-2H3
InChIKeyURUNMYUTUNBLDQ-UHFFFAOYSA-N
MW935.33 g/mol
LogP11.41
Rot. Bonds

About 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one

4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one (PubChem CID 161175886) has the molecular formula C54H94O12 and a molecular weight of 935.33 g/mol. Its IUPAC name is 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one.

Molecular Properties

Compound Name4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one
PubChem CID161175886
Molecular FormulaC54H94O12
Molecular Weight935.33 g/mol
Exact Mass934.67
IUPAC Name4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one
SMILESCC.CC.CC.CC.CC.CC.O=C1CCC2(CCCCC2)O1.O=C1OCC2C3CCC(O3)C12.O=C1OCC2CC3CC1C2C3.O=C1OCC2CC3CC1C2O3.O=C1OCC2CCCC1C2
InChIInChI=1S/C9H12O2.C9H14O2.2C8H10O3.C8H12O2.6C2H6/c10-9-8-3-5-1-6(4-11-9)7(8)2-5;10-8-4-7-9(11-8)5-2-1-3-6-9;9-8-6-2-5-1-4(3-10-8)7(6)11-5;9-8-7-4(3-10-8)5-1-2-6(7)11-5;9-8-7-3-1-2-6(4-7)5-10-8;6*1-2/h5-8H,1-4H2;1-7H2;2*4-7H,1-3H2;6-7H,1-5H2;6*1-2H3
InChIKeyURUNMYUTUNBLDQ-UHFFFAOYSA-N
XLogP11.41
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.33
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one?
The IUPAC name of 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one (CID 161175886) is 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one.
What is the SMILES notation for 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one?
The canonical SMILES for 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one is CC.CC.CC.CC.CC.CC.O=C1CCC2(CCCCC2)O1.O=C1OCC2C3CCC(O3)C12.O=C1OCC2CC3CC1C2C3.O=C1OCC2CC3CC1C2O3.O=C1OCC2CCCC1C2.
What is the InChIKey of 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one?
The InChIKey is URUNMYUTUNBLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C9H14O2.2C8H10O3.C8H12O2.6C2H6/c10-9-8-3-5-1-6(4-11-9)7(8)2-5;10-8-4-7-9(11-8)5-2-1-3-6-9;9-8-6-2-5-1-4(3-10-8)7(6)11-5;9-8-7-4(3-10-8)5-1-2-6(7)11-5;9-8-7-3-1-2-6(4-7)5-10-8;6*1-2/h5-8H,1-4H2;1-7H2;2*4-7H,1-3H2;6-7H,1-5H2;6*1-2H3.
What are the key properties of 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one?
4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one has a molecular weight of 935.33 g/mol, XLogP of 11.41, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,9-dioxatricyclo[5.2.1.03,8]decan-4-one;ethane;3-oxabicyclo[3.3.1]nonan-2-one;1-oxaspiro[4.5]decan-2-one;5-oxatricyclo[5.2.1.03,8]decan-4-one is sourced from PubChem (CID 161175886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).