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

C7H8O3 — CID 11389429

IUPAC(1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESCC1=CC(=O)[C@H]2CO[C@H]1O2
InChIInChI=1S/C7H8O3/c1-4-2-5(8)6-3-9-7(4)10-6/h2,6-7H,3H2,1H3/t6-,7+/m1/s1
InChIKeyZQSSBAHXCSTURD-RQJHMYQMSA-N
MW140.14 g/mol
LogP0.26
Rot. Bonds

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

(1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 11389429) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID11389429
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESCC1=CC(=O)[C@H]2CO[C@H]1O2
InChIInChI=1S/C7H8O3/c1-4-2-5(8)6-3-9-7(4)10-6/h2,6-7H,3H2,1H3/t6-,7+/m1/s1
InChIKeyZQSSBAHXCSTURD-RQJHMYQMSA-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

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Related Compounds

6,8-Dioxabicyclo3.2.1oct-3-en-2-one, (1R,5R)-
CID 5460915
7,7-Dimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 44324183
1,6-anhydro-3,4-dideoxy-4-methyl-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 10034698
Isolevoglucosenone
CID 3563503
6,8-Dioxabicyclo[3.2.1]oct-3-en-2-one, (1S,5S)-
CID 11378492
(5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 134833728
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,1-diethoxy-3-methylbut-3-en-2-one
CID 135037252
1,6-anhydro-3,4-dideoxy-3-hydroxymethyl-beta-D-glycero-hex-3-enopyranos-2-ulose
CID 70130686
(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
(1R,5S)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 70151967

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (CID 11389429) is (1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is CC1=CC(=O)[C@H]2CO[C@H]1O2.
What is the InChIKey of (1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is ZQSSBAHXCSTURD-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-2-5(8)6-3-9-7(4)10-6/h2,6-7H,3H2,1H3/t6-,7+/m1/s1.
What are the key properties of (1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
(1R,5S)-4-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 (1R,5S)-4-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 11389429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).