(1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one

C16H22O2 — CID 134955376

IUPAC(1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC=C[C@@H]1C[C@@]2(C=C)OC(=O)[C@@]3(CC)[C@H](CC)[C@@H]1[C@H]32
InChIInChI=1S/C16H22O2/c1-5-10-9-15(7-3)13-12(10)11(6-2)16(13,8-4)14(17)18-15/h5,7,10-13H,1,3,6,8-9H2,2,4H3/t10-,11-,12-,13+,15-,16+/m1/s1
InChIKeyHMWYXIQADDUUFA-DEEDKQTDSA-N
MW246.35 g/mol
LogP3.34
Rot. Bonds4

About (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one

(1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (PubChem CID 134955376) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.

Molecular Properties

Compound Name(1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
PubChem CID134955376
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC=C[C@@H]1C[C@@]2(C=C)OC(=O)[C@@]3(CC)[C@H](CC)[C@@H]1[C@H]32
InChIInChI=1S/C16H22O2/c1-5-10-9-15(7-3)13-12(10)11(6-2)16(13,8-4)14(17)18-15/h5,7,10-13H,1,3,6,8-9H2,2,4H3/t10-,11-,12-,13+,15-,16+/m1/s1
InChIKeyHMWYXIQADDUUFA-DEEDKQTDSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The IUPAC name of (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (CID 134955376) is (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.
What is the SMILES notation for (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The canonical SMILES for (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is C=C[C@@H]1C[C@@]2(C=C)OC(=O)[C@@]3(CC)[C@H](CC)[C@@H]1[C@H]32.
What is the InChIKey of (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The InChIKey is HMWYXIQADDUUFA-DEEDKQTDSA-N. The full InChI is InChI=1S/C16H22O2/c1-5-10-9-15(7-3)13-12(10)11(6-2)16(13,8-4)14(17)18-15/h5,7,10-13H,1,3,6,8-9H2,2,4H3/t10-,11-,12-,13+,15-,16+/m1/s1.
What are the key properties of (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
(1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one has a molecular weight of 246.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is sourced from PubChem (CID 134955376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).