(1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one

C11H14O5 — CID 102378011

IUPAC(1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
SMILESCC1(C)OC[C@H]2O[C@H]3[C@@H]4C(=O)O[C@@H]([C@@H]2O1)[C@@H]34
InChIInChI=1S/C11H14O5/c1-11(2)13-3-4-7(16-11)9-5-6(8(5)14-4)10(12)15-9/h4-9H,3H2,1-2H3/t4-,5-,6-,7-,8-,9-/m1/s1
InChIKeyMFEJZJWMXOBMMV-OJEIPOMOSA-N
MW226.23 g/mol
LogP0.08
Rot. Bonds

About (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one

(1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one (PubChem CID 102378011) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
PubChem CID102378011
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
SMILESCC1(C)OC[C@H]2O[C@H]3[C@@H]4C(=O)O[C@@H]([C@@H]2O1)[C@@H]34
InChIInChI=1S/C11H14O5/c1-11(2)13-3-4-7(16-11)9-5-6(8(5)14-4)10(12)15-9/h4-9H,3H2,1-2H3/t4-,5-,6-,7-,8-,9-/m1/s1
InChIKeyMFEJZJWMXOBMMV-OJEIPOMOSA-N
XLogP0.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one with MolForge

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Related Compounds

(1S,2R,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 101242532
(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498257
(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
[(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,2R,5S,6R,7R,9R)-12,12-ditert-butyl-3,8,11,13-tetraoxa-12lambda4-thiatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 139040105
methyl (1R,3S,4S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954310
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
ethyl (1R,3S,4S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954322
(2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 58620373
(1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
CID 69011172

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The IUPAC name of (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one (CID 102378011) is (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one.
What is the SMILES notation for (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The canonical SMILES for (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one is CC1(C)OC[C@H]2O[C@H]3[C@@H]4C(=O)O[C@@H]([C@@H]2O1)[C@@H]34.
What is the InChIKey of (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
The InChIKey is MFEJZJWMXOBMMV-OJEIPOMOSA-N. The full InChI is InChI=1S/C11H14O5/c1-11(2)13-3-4-7(16-11)9-5-6(8(5)14-4)10(12)15-9/h4-9H,3H2,1-2H3/t4-,5-,6-,7-,8-,9-/m1/s1.
What are the key properties of (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one?
(1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one has a molecular weight of 226.23 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7R,9R)-12,12-dimethyl-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one is sourced from PubChem (CID 102378011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).