(1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one

C12H16O3 — CID 101131517

IUPAC(1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCC[C@H]1OC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C12H16O3/c1-2-3-4-7-10-8-5-6-9(14-8)11(10)12(13)15-7/h5-11H,2-4H2,1H3/t7-,8-,9+,10+,11+/m1/s1
InChIKeyPQWIKUCJOMJXFO-UVOCVTCTSA-N
MW208.26 g/mol
LogP1.67
Rot. Bonds3

About (1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 101131517) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID101131517
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCCC[C@H]1OC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C12H16O3/c1-2-3-4-7-10-8-5-6-9(14-8)11(10)12(13)15-7/h5-11H,2-4H2,1H3/t7-,8-,9+,10+,11+/m1/s1
InChIKeyPQWIKUCJOMJXFO-UVOCVTCTSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 101131517) is (1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one is CCCC[C@H]1OC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is PQWIKUCJOMJXFO-UVOCVTCTSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-7-10-8-5-6-9(14-8)11(10)12(13)15-7/h5-11H,2-4H2,1H3/t7-,8-,9+,10+,11+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 208.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 101131517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).