adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one

C92H178O16 — CID 158529427

IUPACadamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one
SMILESC1CC2COC(C1)C2.C1CCCOCC1.C1CCOC1.C1CCOCC1.C1OC2CC3CC1C2C3.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C2CC3CC(C2)CC1C3.O=C1CCCCCO1.O=C1CCCCO1.O=C1CCCO1.O=C1OC2CC3CC1C2C3.O=C1OC2CCCC1C2
InChIInChI=1S/C10H14O.C8H10O2.C8H12O.C7H10O2.C7H12O.C6H10O2.C6H12O.C5H8O2.C5H10O.C4H6O2.C4H8O.11C2H6/c11-10-8-2-6-1-7(4-8)5-9(10)3-6;9-8-6-2-4-1-5(6)7(3-4)10-8;1-5-2-7-6(1)4-9-8(7)3-5;8-7-5-2-1-3-6(4-5)9-7;1-2-6-4-7(3-1)8-5-6;7-6-4-2-1-3-5-8-6;1-2-4-6-7-5-3-1;6-5-3-1-2-4-7-5;1-2-4-6-5-3-1;5-4-2-1-3-6-4;1-2-4-5-3-1;11*1-2/h6-9H,1-5H2;4-7H,1-3H2;5-8H,1-4H2;5-6H,1-4H2;6-7H,1-5H2;1-5H2;1-6H2;1-4H2;1-5H2;1-3H2;1-4H2;11*1-2H3
InChIKeyHNEKPLHWZRFWQX-UHFFFAOYSA-N
MW1540.42 g/mol
LogP24.07
Rot. Bonds

About adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one

adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one (PubChem CID 158529427) has the molecular formula C92H178O16 and a molecular weight of 1540.42 g/mol. Its IUPAC name is adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one.

Molecular Properties

Compound Nameadamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one
PubChem CID158529427
Molecular FormulaC92H178O16
Molecular Weight1540.42 g/mol
Exact Mass1539.31
IUPAC Nameadamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one
SMILESC1CC2COC(C1)C2.C1CCCOCC1.C1CCOC1.C1CCOCC1.C1OC2CC3CC1C2C3.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C2CC3CC(C2)CC1C3.O=C1CCCCCO1.O=C1CCCCO1.O=C1CCCO1.O=C1OC2CC3CC1C2C3.O=C1OC2CCCC1C2
InChIInChI=1S/C10H14O.C8H10O2.C8H12O.C7H10O2.C7H12O.C6H10O2.C6H12O.C5H8O2.C5H10O.C4H6O2.C4H8O.11C2H6/c11-10-8-2-6-1-7(4-8)5-9(10)3-6;9-8-6-2-4-1-5(6)7(3-4)10-8;1-5-2-7-6(1)4-9-8(7)3-5;8-7-5-2-1-3-6(4-5)9-7;1-2-6-4-7(3-1)8-5-6;7-6-4-2-1-3-5-8-6;1-2-4-6-7-5-3-1;6-5-3-1-2-4-7-5;1-2-4-6-5-3-1;5-4-2-1-3-6-4;1-2-4-5-3-1;11*1-2/h6-9H,1-5H2;4-7H,1-3H2;5-8H,1-4H2;5-6H,1-4H2;6-7H,1-5H2;1-5H2;1-6H2;1-4H2;1-5H2;1-3H2;1-4H2;11*1-2H3
InChIKeyHNEKPLHWZRFWQX-UHFFFAOYSA-N
XLogP24.07
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001540.42
LogP ≤ 524.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one with MolForge

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Related Compounds

adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepan-2-one;oxolan-2-one
CID 161091820
4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxolan-2-one
CID 159651091
adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;1,3-dioxane;bis(6,10-dioxaspiro[4.5]decane);7,12-dioxaspiro[5.6]dodecane;1,4-dioxaspiro[4.4]nonane;7,13-dioxaspiro[5.7]tridecane;1,5-dioxaspiro[5.5]undecane;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;1,3-dioxepane;1,3-dioxocane;1,3-dioxolane;2-oxabicyclo[2.2.1]heptan-3-one;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecane-5,9-dione;oxepane;oxepan-2-one;oxetane;oxolane;oxolan-2-one;spiro[1,3-dioxane-2,2'-adamantane];spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane];spiro[1,3-dioxepane-2,2'-adamantane];spiro[1,3-dioxepane-2,2'-bicyclo[2.2.1]heptane];spiro[1,3-dioxocane-2,2'-adamantane];spiro[1,3-dioxocane-2,2'-bicyclo[2.2.1]heptane];spiro[1,3-dioxolane-2,2'-adamantane];spiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
CID 159396098
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;methane;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxolan-2-one
CID 158834439
adamantane;adamantan-2-one;bicyclo[2.2.1]heptan-2-one;cyclohexanone;ethane;2-oxabicyclo[2.2.1]heptan-3-one;oxan-2-one;oxepan-2-one;oxolan-2-one
CID 159485071
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxolan-2-one
CID 159030496
ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane
CID 161099136
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;2-oxabicyclo[2.2.2]octan-3-one;6-oxabicyclo[3.2.1]octan-7-one;oxan-2-one;2-oxaspiro[4.5]decan-1-one;4-oxatricyclo[4.3.1.03,7]decan-5-one;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.0.03,8]nonan-5-one;oxolan-2-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 159666493
ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
CID 90865162
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
1,8,17-trioxacyclopentacosane-2,7-dione
CID 150130718
ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide
CID 161110352

Frequently Asked Questions

What is the IUPAC name of adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one?
The IUPAC name of adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one (CID 158529427) is adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one.
What is the SMILES notation for adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one?
The canonical SMILES for adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one is C1CC2COC(C1)C2.C1CCCOCC1.C1CCOC1.C1CCOCC1.C1OC2CC3CC1C2C3.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1C2CC3CC(C2)CC1C3.O=C1CCCCCO1.O=C1CCCCO1.O=C1CCCO1.O=C1OC2CC3CC1C2C3.O=C1OC2CCCC1C2.
What is the InChIKey of adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one?
The InChIKey is HNEKPLHWZRFWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C8H10O2.C8H12O.C7H10O2.C7H12O.C6H10O2.C6H12O.C5H8O2.C5H10O.C4H6O2.C4H8O.11C2H6/c11-10-8-2-6-1-7(4-8)5-9(10)3-6;9-8-6-2-4-1-5(6)7(3-4)10-8;1-5-2-7-6(1)4-9-8(7)3-5;8-7-5-2-1-3-6(4-5)9-7;1-2-6-4-7(3-1)8-5-6;7-6-4-2-1-3-5-8-6;1-2-4-6-7-5-3-1;6-5-3-1-2-4-7-5;1-2-4-6-5-3-1;5-4-2-1-3-6-4;1-2-4-5-3-1;11*1-2/h6-9H,1-5H2;4-7H,1-3H2;5-8H,1-4H2;5-6H,1-4H2;6-7H,1-5H2;1-5H2;1-6H2;1-4H2;1-5H2;1-3H2;1-4H2;11*1-2H3.
What are the key properties of adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one?
adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one has a molecular weight of 1540.42 g/mol, XLogP of 24.07, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-2-one;ethane;6-oxabicyclo[3.2.1]octane;6-oxabicyclo[3.2.1]octan-7-one;oxane;oxan-2-one;4-oxatricyclo[4.2.1.03,7]nonane;4-oxatricyclo[4.2.1.03,7]nonan-5-one;oxepane;oxepan-2-one;oxolane;oxolan-2-one is sourced from PubChem (CID 158529427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).