ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene

C16H27NO — CID 178025084

IUPACethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
SMILESCC.CC(C)N1CC[C@H]2C[C@@H]1C1=C(CCC=C1)O2
InChIInChI=1S/C14H21NO.C2H6/c1-10(2)15-8-7-11-9-13(15)12-5-3-4-6-14(12)16-11;1-2/h3,5,10-11,13H,4,6-9H2,1-2H3;1-2H3/t11-,13+;/m0./s1
InChIKeyAKCMCOSTFXICJJ-STEACBGWSA-N
MW249.40 g/mol
LogP3.89
Rot. Bonds1

About ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene

ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene (PubChem CID 178025084) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene.

Molecular Properties

Compound Nameethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
PubChem CID178025084
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Nameethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
SMILESCC.CC(C)N1CC[C@H]2C[C@@H]1C1=C(CCC=C1)O2
InChIInChI=1S/C14H21NO.C2H6/c1-10(2)15-8-7-11-9-13(15)12-5-3-4-6-14(12)16-11;1-2/h3,5,10-11,13H,4,6-9H2,1-2H3;1-2H3/t11-,13+;/m0./s1
InChIKeyAKCMCOSTFXICJJ-STEACBGWSA-N
XLogP3.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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ethane;(9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
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(9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
CID 172392542
(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
CID 178025085
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CID 178701014
CID 178701015
CID 178701015
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Frequently Asked Questions

What is the IUPAC name of ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene?
The IUPAC name of ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene (CID 178025084) is ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene.
What is the SMILES notation for ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene?
The canonical SMILES for ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene is CC.CC(C)N1CC[C@H]2C[C@@H]1C1=C(CCC=C1)O2.
What is the InChIKey of ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene?
The InChIKey is AKCMCOSTFXICJJ-STEACBGWSA-N. The full InChI is InChI=1S/C14H21NO.C2H6/c1-10(2)15-8-7-11-9-13(15)12-5-3-4-6-14(12)16-11;1-2/h3,5,10-11,13H,4,6-9H2,1-2H3;1-2H3/t11-,13+;/m0./s1.
What are the key properties of ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene?
ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene has a molecular weight of 249.40 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene is sourced from PubChem (CID 178025084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).