(1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

C8H10O3 — CID 139662915

IUPAC(1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCC1=C(C)[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C8H10O3/c1-4-5(2)7(9)8-10-3-6(4)11-8/h6,8H,3H2,1-2H3/t6-,8-/m1/s1
InChIKeyXGHNZBXEENUJBH-HTRCEHHLSA-N
MW154.16 g/mol
LogP0.65
Rot. Bonds

About (1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one

(1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 139662915) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID139662915
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
SMILESCC1=C(C)[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C8H10O3/c1-4-5(2)7(9)8-10-3-6(4)11-8/h6,8H,3H2,1-2H3/t6-,8-/m1/s1
InChIKeyXGHNZBXEENUJBH-HTRCEHHLSA-N
XLogP0.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,6-anhydro-3,4-dideoxy-4-methyl-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 10034698
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one
CID 135037252
(1S,5R)-3-ethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 70130768
1,6-anhydro-3,4-dideoxy-3-methyl-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 70130778
1,6-anhydro-3,4-dideoxy-3-methoxymethyl-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 70131219
(1S,5R)-3-bromo-2-methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 139662913
(1S)-3-(2-deuterioethyl)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 141564098
(1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 11389429
(1R,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 15975471
2-Methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 18947404
3-Methyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
CID 18947426
1,2-Dimethyl-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 45083077

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one (CID 139662915) is (1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is CC1=C(C)[C@H]2CO[C@H](O2)C1=O.
What is the InChIKey of (1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is XGHNZBXEENUJBH-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-5(2)7(9)8-10-3-6(4)11-8/h6,8H,3H2,1-2H3/t6-,8-/m1/s1.
What are the key properties of (1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one?
(1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 154.16 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 139662915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).