(1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one

C13H20O3 — CID 10867934

IUPAC(1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one
SMILESC[C@@]12CCC[C@](C)(C3OCCO3)[C@@H]1CC2=O
InChIInChI=1S/C13H20O3/c1-12-4-3-5-13(2,9(12)8-10(12)14)11-15-6-7-16-11/h9,11H,3-8H2,1-2H3/t9-,12-,13+/m1/s1
InChIKeyRRQBXKLJELXDQR-WQAKAFBOSA-N
MW224.30 g/mol
LogP2.14
Rot. Bonds1

About (1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one

(1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one (PubChem CID 10867934) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one
PubChem CID10867934
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one
SMILESC[C@@]12CCC[C@](C)(C3OCCO3)[C@@H]1CC2=O
InChIInChI=1S/C13H20O3/c1-12-4-3-5-13(2,9(12)8-10(12)14)11-15-6-7-16-11/h9,11H,3-8H2,1-2H3/t9-,12-,13+/m1/s1
InChIKeyRRQBXKLJELXDQR-WQAKAFBOSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one (CID 10867934) is (1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one is C[C@@]12CCC[C@](C)(C3OCCO3)[C@@H]1CC2=O.
What is the InChIKey of (1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one?
The InChIKey is RRQBXKLJELXDQR-WQAKAFBOSA-N. The full InChI is InChI=1S/C13H20O3/c1-12-4-3-5-13(2,9(12)8-10(12)14)11-15-6-7-16-11/h9,11H,3-8H2,1-2H3/t9-,12-,13+/m1/s1.
What are the key properties of (1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one?
(1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one has a molecular weight of 224.30 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-2-(1,3-dioxolan-2-yl)-2,6-dimethylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 10867934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).