ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one

C10H20O3 — CID 90865162

IUPACethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
SMILESCC.CO.O=C1OC2CCCC1C2
InChIInChI=1S/C7H10O2.C2H6.CH4O/c8-7-5-2-1-3-6(4-5)9-7;2*1-2/h5-6H,1-4H2;1-2H3;2H,1H3
InChIKeyGJCHZOXPDUSVTN-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.74
Rot. Bonds

About ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one

ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 90865162) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Nameethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
PubChem CID90865162
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nameethane;methanol;6-oxabicyclo[3.2.1]octan-7-one
SMILESCC.CO.O=C1OC2CCCC1C2
InChIInChI=1S/C7H10O2.C2H6.CH4O/c8-7-5-2-1-3-6(4-5)9-7;2*1-2/h5-6H,1-4H2;1-2H3;2H,1H3
InChIKeyGJCHZOXPDUSVTN-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-7-oxabicyclo[4.2.1]nonan-8-one
CID 123527632
3-methyl-6-oxabicyclo[3.2.2]nonan-7-one
CID 123684123
(1S,5S)-4-methylidene-2-oxabicyclo[3.3.1]nonan-3-one
CID 15198196
1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid
CID 155121040
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
4-methyl-3-oxabicyclo[4.3.2]undecan-2-one
CID 123229983
9-methyl-4-oxatricyclo[4.4.1.13,9]dodecan-5-one
CID 59832837
9-oxatricyclo[5.3.1.03,8]undecan-10-one
CID 85194968
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
(5R)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 163551138
(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 51014182
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

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one (CID 90865162) is ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one is CC.CO.O=C1OC2CCCC1C2.
What is the InChIKey of ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is GJCHZOXPDUSVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.C2H6.CH4O/c8-7-5-2-1-3-6(4-5)9-7;2*1-2/h5-6H,1-4H2;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one?
ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 188.27 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 90865162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).