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

C16H24O2 — CID 134969412

IUPAC(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC=CC1C2C(CC)C[C@@]3(CC)OC(=O)[C@]1(CC)C23
InChIInChI=1S/C16H24O2/c1-5-10-9-15(7-3)13-12(10)11(6-2)16(13,8-4)14(17)18-15/h6,10-13H,2,5,7-9H2,1,3-4H3/t10?,11?,12?,13?,15-,16+/m1/s1
InChIKeyYNZZVHKMSJDZGX-VBQOFZJKSA-N
MW248.37 g/mol
LogP3.57
Rot. Bonds4

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

(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (PubChem CID 134969412) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.

Molecular Properties

Compound Name(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
PubChem CID134969412
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC=CC1C2C(CC)C[C@@]3(CC)OC(=O)[C@]1(CC)C23
InChIInChI=1S/C16H24O2/c1-5-10-9-15(7-3)13-12(10)11(6-2)16(13,8-4)14(17)18-15/h6,10-13H,2,5,7-9H2,1,3-4H3/t10?,11?,12?,13?,15-,16+/m1/s1
InChIKeyYNZZVHKMSJDZGX-VBQOFZJKSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The IUPAC name of (3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (CID 134969412) is (3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.
What is the SMILES notation for (3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The canonical SMILES for (3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is C=CC1C2C(CC)C[C@@]3(CC)OC(=O)[C@]1(CC)C23.
What is the InChIKey of (3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The InChIKey is YNZZVHKMSJDZGX-VBQOFZJKSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-10-9-15(7-3)13-12(10)11(6-2)16(13,8-4)14(17)18-15/h6,10-13H,2,5,7-9H2,1,3-4H3/t10?,11?,12?,13?,15-,16+/m1/s1.
What are the key properties of (3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one has a molecular weight of 248.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is sourced from PubChem (CID 134969412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).