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

C16H26O2 — CID 134827981

IUPAC(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESCC[C@@H]1C[C@@]2(CC)OC(=O)[C@@]3(CC)[C@H](CC)[C@@H]1[C@@H]23
InChIInChI=1S/C16H26O2/c1-5-10-9-15(7-3)13-12(10)11(6-2)16(13,8-4)14(17)18-15/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15-,16+/m1/s1
InChIKeyKLFAUHFLTXJABJ-DEEDKQTDSA-N
MW250.38 g/mol
LogP3.79
Rot. Bonds4

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

(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (PubChem CID 134827981) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.

Molecular Properties

Compound Name(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
PubChem CID134827981
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESCC[C@@H]1C[C@@]2(CC)OC(=O)[C@@]3(CC)[C@H](CC)[C@@H]1[C@@H]23
InChIInChI=1S/C16H26O2/c1-5-10-9-15(7-3)13-12(10)11(6-2)16(13,8-4)14(17)18-15/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15-,16+/m1/s1
InChIKeyKLFAUHFLTXJABJ-DEEDKQTDSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The IUPAC name of (1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (CID 134827981) is (1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.
What is the SMILES notation for (1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The canonical SMILES for (1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is CC[C@@H]1C[C@@]2(CC)OC(=O)[C@@]3(CC)[C@H](CC)[C@@H]1[C@@H]23.
What is the InChIKey of (1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The InChIKey is KLFAUHFLTXJABJ-DEEDKQTDSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-10-9-15(7-3)13-12(10)11(6-2)16(13,8-4)14(17)18-15/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15-,16+/m1/s1.
What are the key properties of (1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one has a molecular weight of 250.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is sourced from PubChem (CID 134827981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).