5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one

C46H76O10 — CID 159488642

IUPAC5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCC.CC.CC.CC.CC1(C)OC(=O)C2C3CCC(C3)C21.CC1(C)OC(=O)C2C3CCC(O3)C21.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(O3)C12
InChIInChI=1S/C11H16O2.C10H14O3.C9H12O2.C8H10O3.4C2H6/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11;1-10(2)8-6-4-3-5(12-6)7(8)9(11)13-10;10-9-8-6-2-1-5(3-6)7(8)4-11-9;9-8-7-4(3-10-8)5-1-2-6(7)11-5;4*1-2/h6-9H,3-5H2,1-2H3;5-8H,3-4H2,1-2H3;5-8H,1-4H2;4-7H,1-3H2;4*1-2H3
InChIKeyLXXCLROEJCVGKV-UHFFFAOYSA-N
MW789.10 g/mol
LogP8.75
Rot. Bonds

About 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one

5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 159488642) has the molecular formula C46H76O10 and a molecular weight of 789.10 g/mol. Its IUPAC name is 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID159488642
Molecular FormulaC46H76O10
Molecular Weight789.10 g/mol
Exact Mass788.54
IUPAC Name5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESCC.CC.CC.CC.CC1(C)OC(=O)C2C3CCC(C3)C21.CC1(C)OC(=O)C2C3CCC(O3)C21.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(O3)C12
InChIInChI=1S/C11H16O2.C10H14O3.C9H12O2.C8H10O3.4C2H6/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11;1-10(2)8-6-4-3-5(12-6)7(8)9(11)13-10;10-9-8-6-2-1-5(3-6)7(8)4-11-9;9-8-7-4(3-10-8)5-1-2-6(7)11-5;4*1-2/h6-9H,3-5H2,1-2H3;5-8H,3-4H2,1-2H3;5-8H,1-4H2;4-7H,1-3H2;4*1-2H3
InChIKeyLXXCLROEJCVGKV-UHFFFAOYSA-N
XLogP8.75
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.10
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one with MolForge

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Related Compounds

5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 21049883
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 11804959
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 124787625
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 98044810
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 98519994
6,6-diethyl-5-oxatetracyclo[7.2.1.02,8.03,7]dodecan-4-one;6,6-dimethyl-5-oxatetracyclo[7.2.1.02,8.03,7]dodecan-4-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;methyl 2-methylprop-2-enoate;hexakis(methyl prop-2-enoate);5-oxatetracyclo[7.2.1.02,8.03,7]dodecan-4-one;spiro[4,10-dioxatricyclo[5.2.1.02,6]decane-5,1'-cyclohexane]-3-one;spiro[5-oxatetracyclo[7.2.1.02,8.03,7]dodecane-6,1'-cyclohexane]-4-one;spiro[5-oxatetracyclo[7.2.1.02,8.03,7]dodecane-6,1'-cyclopentane]-4-one
CID 158152164
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 122493559
(5,5-dimethyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-[di(propan-2-yl)amino]acetate
CID 170264759
4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)
CID 161169333
8-silyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one
CID 123560153
1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 158970368
(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl) 2-iodobutanoate
CID 129121598

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 159488642) is 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one is CC.CC.CC.CC.CC1(C)OC(=O)C2C3CCC(C3)C21.CC1(C)OC(=O)C2C3CCC(O3)C21.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(O3)C12.
What is the InChIKey of 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is LXXCLROEJCVGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C10H14O3.C9H12O2.C8H10O3.4C2H6/c1-11(2)9-7-4-3-6(5-7)8(9)10(12)13-11;1-10(2)8-6-4-3-5(12-6)7(8)9(11)13-10;10-9-8-6-2-1-5(3-6)7(8)4-11-9;9-8-7-4(3-10-8)5-1-2-6(7)11-5;4*1-2/h6-9H,3-5H2,1-2H3;5-8H,3-4H2,1-2H3;5-8H,1-4H2;4-7H,1-3H2;4*1-2H3.
What are the key properties of 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one?
5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 789.10 g/mol, XLogP of 8.75, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one;4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;ethane;4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 159488642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).