(1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

C7H8O3 — CID 101489578

IUPAC(1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESC[C@H]1O[C@@H]2C=CC(=O)[C@H]1O2
InChIInChI=1S/C7H8O3/c1-4-7-5(8)2-3-6(9-4)10-7/h2-4,6-7H,1H3/t4-,6+,7+/m1/s1
InChIKeyQUYKJTZOIOVQMH-PIYBLCFFSA-N
MW140.14 g/mol
LogP0.26
Rot. Bonds

About (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

(1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 101489578) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID101489578
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESC[C@H]1O[C@@H]2C=CC(=O)[C@H]1O2
InChIInChI=1S/C7H8O3/c1-4-7-5(8)2-3-6(9-4)10-7/h2-4,6-7H,1H3/t4-,6+,7+/m1/s1
InChIKeyQUYKJTZOIOVQMH-PIYBLCFFSA-N
XLogP0.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one with MolForge

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Related Compounds

Levoglucosenone
CID 699486
6,8-Dioxabicyclo3.2.1oct-3-en-2-one, (1R,5R)-
CID 5460915
(3aR,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta(d)(1,3)dioxol-4-one
CID 10997245
6,8-Dioxabicyclo[3.2.1]oct-2-en-4-one
CID 566824
(3aS,6aS)-3a,6a-dihydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-one
CID 10154155
2H-Pyran-3(6H)-one, 2-ethyl-6-methoxy-
CID 332602
[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305412
[(2R,6S)-3-Oxo-6-(propan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 54584293
1,6-Anhydro-3,4-dideoxy-glycero-hex-3-enopyranos-2-ulose
CID 148030
1,6-Anhydro-3,4-dideoxy-a-d-glycero-hex-3-enopyranose-2-ulose (1s,5r)-6,8-dioxobicyclo[3.2.1]oct-2-en-4-one
CID 699488
2,2-dimethyl-3aH-cyclopenta[d][1,3]dioxol-4(6aH)-one
CID 13700992
7,7-Dimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 44324183

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (CID 101489578) is (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is C[C@H]1O[C@@H]2C=CC(=O)[C@H]1O2.
What is the InChIKey of (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is QUYKJTZOIOVQMH-PIYBLCFFSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-7-5(8)2-3-6(9-4)10-7/h2-4,6-7H,1H3/t4-,6+,7+/m1/s1.
What are the key properties of (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
(1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 140.14 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-7-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 101489578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).