(1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one

C17H28O3 — CID 162786821

IUPAC(1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one
SMILESCCO[C@H]1CC(C)(C)[C@H]2CC[C@@]3(C)C[C@@]12CCC(=O)O3
InChIInChI=1S/C17H28O3/c1-5-19-13-10-15(2,3)12-6-8-16(4)11-17(12,13)9-7-14(18)20-16/h12-13H,5-11H2,1-4H3/t12-,13+,16+,17-/m1/s1
InChIKeyUBOUZJZBMVCAFV-OSRSDYAFSA-N
MW280.41 g/mol
LogP3.70
Rot. Bonds2

About (1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one

(1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one (PubChem CID 162786821) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one.

Molecular Properties

Compound Name(1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one
PubChem CID162786821
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one
SMILESCCO[C@H]1CC(C)(C)[C@H]2CC[C@@]3(C)C[C@@]12CCC(=O)O3
InChIInChI=1S/C17H28O3/c1-5-19-13-10-15(2,3)12-6-8-16(4)11-17(12,13)9-7-14(18)20-16/h12-13H,5-11H2,1-4H3/t12-,13+,16+,17-/m1/s1
InChIKeyUBOUZJZBMVCAFV-OSRSDYAFSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one?
The IUPAC name of (1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one (CID 162786821) is (1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one.
What is the SMILES notation for (1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one?
The canonical SMILES for (1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one is CCO[C@H]1CC(C)(C)[C@H]2CC[C@@]3(C)C[C@@]12CCC(=O)O3.
What is the InChIKey of (1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one?
The InChIKey is UBOUZJZBMVCAFV-OSRSDYAFSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-19-13-10-15(2,3)12-6-8-16(4)11-17(12,13)9-7-14(18)20-16/h12-13H,5-11H2,1-4H3/t12-,13+,16+,17-/m1/s1.
What are the key properties of (1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one?
(1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one has a molecular weight of 280.41 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one is sourced from PubChem (CID 162786821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).