(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one

C10H14O4 — CID 101498257

IUPAC(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
SMILESO=C1O[C@@H]2CO[C@]3(CCCCO3)C1C2
InChIInChI=1S/C10H14O4/c11-9-8-5-7(14-9)6-13-10(8)3-1-2-4-12-10/h7-8H,1-6H2/t7-,8?,10+/m0/s1
InChIKeyBQCAKPNXTCACDM-HKJUDDBKSA-N
MW198.22 g/mol
LogP0.85
Rot. Bonds

About (2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one

(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one (PubChem CID 101498257) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one.

Molecular Properties

Compound Name(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
PubChem CID101498257
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
SMILESO=C1O[C@@H]2CO[C@]3(CCCCO3)C1C2
InChIInChI=1S/C10H14O4/c11-9-8-5-7(14-9)6-13-10(8)3-1-2-4-12-10/h7-8H,1-6H2/t7-,8?,10+/m0/s1
InChIKeyBQCAKPNXTCACDM-HKJUDDBKSA-N
XLogP0.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498258
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
methyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 101555620
(3aR,6aS)-spiro[3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4,2'-oxane]-2-one
CID 134844320
Methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021109
ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135041435
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
(1S,1'S,2R,2'R,4S,4'S,5R,5'R)-4,4'-bis[2-methyl-3,6-dioxabicyclo[3.2.1] octan-7-one]
CID 139090213
(4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydro-2H-pyrano[2,3-c]oxecine]-5',10'-dione
CID 164889051
Ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 540246
ethyl (1R,3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954315

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one?
The IUPAC name of (2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one (CID 101498257) is (2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one.
What is the SMILES notation for (2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one?
The canonical SMILES for (2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one is O=C1O[C@@H]2CO[C@]3(CCCCO3)C1C2.
What is the InChIKey of (2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one?
The InChIKey is BQCAKPNXTCACDM-HKJUDDBKSA-N. The full InChI is InChI=1S/C10H14O4/c11-9-8-5-7(14-9)6-13-10(8)3-1-2-4-12-10/h7-8H,1-6H2/t7-,8?,10+/m0/s1.
What are the key properties of (2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one?
(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one has a molecular weight of 198.22 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one is sourced from PubChem (CID 101498257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).