(1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one

C17H28O2 — CID 143651400

IUPAC(1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one
SMILESCCC12C[C@@H]3CC[C@@H](C)CC3CC[C@H]1C(=O)O[C@@H]2C
InChIInChI=1S/C17H28O2/c1-4-17-10-14-6-5-11(2)9-13(14)7-8-15(17)16(18)19-12(17)3/h11-15H,4-10H2,1-3H3/t11-,12-,13?,14+,15+,17?/m1/s1
InChIKeyGSZMYKKCCDYKKK-CZKNBJCBSA-N
MW264.41 g/mol
LogP4.18
Rot. Bonds1

About (1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one

(1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one (PubChem CID 143651400) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one.

Molecular Properties

Compound Name(1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one
PubChem CID143651400
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one
SMILESCCC12C[C@@H]3CC[C@@H](C)CC3CC[C@H]1C(=O)O[C@@H]2C
InChIInChI=1S/C17H28O2/c1-4-17-10-14-6-5-11(2)9-13(14)7-8-15(17)16(18)19-12(17)3/h11-15H,4-10H2,1-3H3/t11-,12-,13?,14+,15+,17?/m1/s1
InChIKeyGSZMYKKCCDYKKK-CZKNBJCBSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one?
The IUPAC name of (1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one (CID 143651400) is (1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one.
What is the SMILES notation for (1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one?
The canonical SMILES for (1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one is CCC12C[C@@H]3CC[C@@H](C)CC3CC[C@H]1C(=O)O[C@@H]2C.
What is the InChIKey of (1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one?
The InChIKey is GSZMYKKCCDYKKK-CZKNBJCBSA-N. The full InChI is InChI=1S/C17H28O2/c1-4-17-10-14-6-5-11(2)9-13(14)7-8-15(17)16(18)19-12(17)3/h11-15H,4-10H2,1-3H3/t11-,12-,13?,14+,15+,17?/m1/s1.
What are the key properties of (1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one?
(1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one has a molecular weight of 264.41 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,12R)-3-ethyl-4,12-dimethyl-5-oxatricyclo[8.4.0.03,7]tetradecan-6-one is sourced from PubChem (CID 143651400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).