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

C41H72O11 — CID 159651091

IUPAC4,8-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
SMILESCC.CC.CC.CC.CC.O=C1CCCCO1.O=C1CCCO1.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CCCC1C2
InChIInChI=1S/C8H10O2.C7H8O3.C7H10O2.C5H8O2.C4H6O2.5C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;8-7-4-1-3-2-5(10-7)6(4)9-3;8-7-5-2-1-3-6(4-5)9-7;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;5*1-2/h4-7H,1-3H2;3-6H,1-2H2;5-6H,1-4H2;1-4H2;1-3H2;5*1-2H3
InChIKeyMRORPQPSQKJVPU-UHFFFAOYSA-N
MW741.02 g/mol
LogP8.32
Rot. Bonds

About 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

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 (PubChem CID 159651091) has the molecular formula C41H72O11 and a molecular weight of 741.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,8-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
PubChem CID159651091
Molecular FormulaC41H72O11
Molecular Weight741.02 g/mol
Exact Mass740.51
IUPAC Name4,8-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
SMILESCC.CC.CC.CC.CC.O=C1CCCCO1.O=C1CCCO1.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CCCC1C2
InChIInChI=1S/C8H10O2.C7H8O3.C7H10O2.C5H8O2.C4H6O2.5C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;8-7-4-1-3-2-5(10-7)6(4)9-3;8-7-5-2-1-3-6(4-5)9-7;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;5*1-2/h4-7H,1-3H2;3-6H,1-2H2;5-6H,1-4H2;1-4H2;1-3H2;5*1-2H3
InChIKeyMRORPQPSQKJVPU-UHFFFAOYSA-N
XLogP8.32
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.02
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane
CID 90685782
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
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
ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
CID 90865162
ethane;oxepan-2-one;tricyclo[4.2.1.03,7]nonane
CID 161099136
4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide;thiolane-2-thione
CID 159935568
(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one
CID 98385974

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC.O=C1CCCCO1.O=C1CCCO1.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CCCC1C2.
What is the InChIKey of 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?
The InChIKey is MRORPQPSQKJVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C7H8O3.C7H10O2.C5H8O2.C4H6O2.5C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;8-7-4-1-3-2-5(10-7)6(4)9-3;8-7-5-2-1-3-6(4-5)9-7;6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;5*1-2/h4-7H,1-3H2;3-6H,1-2H2;5-6H,1-4H2;1-4H2;1-3H2;5*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 741.02 g/mol, XLogP of 8.32, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159651091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).