(1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one

C14H18O6 — CID 139090213

IUPAC(1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one
SMILESC[C@H]1O[C@@H]([C@@H]2O[C@H](C)[C@@H]3C[C@H]2OC3=O)[C@H]2C[C@@H]1C(=O)O2
InChIInChI=1S/C14H18O6/c1-5-7-3-9(19-13(7)15)11(17-5)12-10-4-8(6(2)18-12)14(16)20-10/h5-12H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyQVRUVXLWHFNCHY-VGEDYCIUSA-N
MW282.29 g/mol
LogP0.42
Rot. Bonds1

About (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one

(1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one (PubChem CID 139090213) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one
PubChem CID139090213
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one
SMILESC[C@H]1O[C@@H]([C@@H]2O[C@H](C)[C@@H]3C[C@H]2OC3=O)[C@H]2C[C@@H]1C(=O)O2
InChIInChI=1S/C14H18O6/c1-5-7-3-9(19-13(7)15)11(17-5)12-10-4-8(6(2)18-12)14(16)20-10/h5-12H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyQVRUVXLWHFNCHY-VGEDYCIUSA-N
XLogP0.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one with MolForge

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Related Compounds

(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
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
[(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
Ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 540246
ethyl (1R,3S,4S,5S,6R,7R)-6-methoxy-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353392
Ethyl 2-(4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)propanoate
CID 70468389
methyl 2-(3-ethoxy-2-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl)acetate
CID 126746150
2-[(6R,7S,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3-yl]ethyl acetate
CID 142342544

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one (CID 139090213) is (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one is C[C@H]1O[C@@H]([C@@H]2O[C@H](C)[C@@H]3C[C@H]2OC3=O)[C@H]2C[C@@H]1C(=O)O2.
What is the InChIKey of (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one?
The InChIKey is QVRUVXLWHFNCHY-VGEDYCIUSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-7-3-9(19-13(7)15)11(17-5)12-10-4-8(6(2)18-12)14(16)20-10/h5-12H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10-,11-,12-/m1/s1.
What are the key properties of (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one?
(1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one has a molecular weight of 282.29 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R)-2-methyl-4-[(1S,2R,4R,5R)-2-methyl-7-oxo-3,6-dioxabicyclo[3.2.1]octan-4-yl]-3,6-dioxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 139090213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).