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

C9H10O3 — CID 101489576

IUPAC(1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESC/C=C/[C@H]1O[C@@H]2C=CC(=O)[C@H]1O2
InChIInChI=1S/C9H10O3/c1-2-3-7-9-6(10)4-5-8(11-7)12-9/h2-5,7-9H,1H3/b3-2+/t7-,8+,9-/m1/s1
InChIKeyWIOVRXXBOAUVNY-XRPQERQRSA-N
MW166.18 g/mol
LogP0.81
Rot. Bonds1

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

(1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 101489576) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID101489576
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESC/C=C/[C@H]1O[C@@H]2C=CC(=O)[C@H]1O2
InChIInChI=1S/C9H10O3/c1-2-3-7-9-6(10)4-5-8(11-7)12-9/h2-5,7-9H,1H3/b3-2+/t7-,8+,9-/m1/s1
InChIKeyWIOVRXXBOAUVNY-XRPQERQRSA-N
XLogP0.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

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
(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
(3aS,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
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
Isolevoglucosenone
CID 3563503
(1R,5R)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 11126469
(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 11126662

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (CID 101489576) is (1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is C/C=C/[C@H]1O[C@@H]2C=CC(=O)[C@H]1O2.
What is the InChIKey of (1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is WIOVRXXBOAUVNY-XRPQERQRSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-3-7-9-6(10)4-5-8(11-7)12-9/h2-5,7-9H,1H3/b3-2+/t7-,8+,9-/m1/s1.
What are the key properties of (1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
(1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 166.18 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-7-[(E)-prop-1-enyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 101489576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).