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

C12H10O3 — CID 101489581

IUPAC(1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C=C[C@@H]2O[C@H]1[C@H](c1ccccc1)O2
InChIInChI=1S/C12H10O3/c13-9-6-7-10-14-11(12(9)15-10)8-4-2-1-3-5-8/h1-7,10-12H/t10-,11-,12+/m0/s1
InChIKeyMXKPQVNMYTUBAR-SDDRHHMPSA-N
MW202.21 g/mol
LogP1.61
Rot. Bonds1

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

(1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 101489581) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID101489581
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name(1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C=C[C@@H]2O[C@H]1[C@H](c1ccccc1)O2
InChIInChI=1S/C12H10O3/c13-9-6-7-10-14-11(12(9)15-10)8-4-2-1-3-5-8/h1-7,10-12H/t10-,11-,12+/m0/s1
InChIKeyMXKPQVNMYTUBAR-SDDRHHMPSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (CID 101489581) is (1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is O=C1C=C[C@@H]2O[C@H]1[C@H](c1ccccc1)O2.
What is the InChIKey of (1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is MXKPQVNMYTUBAR-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H10O3/c13-9-6-7-10-14-11(12(9)15-10)8-4-2-1-3-5-8/h1-7,10-12H/t10-,11-,12+/m0/s1.
What are the key properties of (1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
(1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 202.21 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-phenyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 101489581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).