(1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one

C16H16O2 — CID 101007824

IUPAC(1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESC/C=C/[C@@H]1[C@H]2COC(=O)[C@]12/C=C/c1ccccc1
InChIInChI=1S/C16H16O2/c1-2-6-13-14-11-18-15(17)16(13,14)10-9-12-7-4-3-5-8-12/h2-10,13-14H,11H2,1H3/b6-2+,10-9+/t13-,14-,16-/m1/s1
InChIKeyHXOQXVSHOYHVMO-JPFPXNRASA-N
MW240.30 g/mol
LogP3.07
Rot. Bonds3

About (1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 101007824) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID101007824
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESC/C=C/[C@@H]1[C@H]2COC(=O)[C@]12/C=C/c1ccccc1
InChIInChI=1S/C16H16O2/c1-2-6-13-14-11-18-15(17)16(13,14)10-9-12-7-4-3-5-8-12/h2-10,13-14H,11H2,1H3/b6-2+,10-9+/t13-,14-,16-/m1/s1
InChIKeyHXOQXVSHOYHVMO-JPFPXNRASA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-6-ethenyl-1-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 10513426
1-amino-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 15687539
(4R)-4-(2-phenylethenyl)-1,3-oxazolidin-2-one
CID 69253686
pyrrolidine-2,5-dione;stilbene
CID 70488570
1-[(E)-2-phenylethenyl]cyclopropan-1-ol
CID 15686065
cesium (1R,2R,6R)-2-methyl-5-oxo-6-[(E)-2-phenylethenyl]-7-oxabicyclo[4.1.0]hept-3-en-2-olate
CID 154711262
5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
CID 157355117
CID 157355117
2-[(E)-2-phenylethenyl]cyclopropan-1-amine
CID 122640920
3-[(E)-2-phenylethenyl]oxetane
CID 132578776
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one (CID 101007824) is (1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one is C/C=C/[C@@H]1[C@H]2COC(=O)[C@]12/C=C/c1ccccc1.
What is the InChIKey of (1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is HXOQXVSHOYHVMO-JPFPXNRASA-N. The full InChI is InChI=1S/C16H16O2/c1-2-6-13-14-11-18-15(17)16(13,14)10-9-12-7-4-3-5-8-12/h2-10,13-14H,11H2,1H3/b6-2+,10-9+/t13-,14-,16-/m1/s1.
What are the key properties of (1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 240.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-1-[(E)-2-phenylethenyl]-6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 101007824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).