(1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene

C12H17NO — CID 101044971

IUPAC(1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene
SMILESCN1O[C@@H]2C3C=C4CCC[C@H]1[C@@H]2[C@@H]4C3
InChIInChI=1S/C12H17NO/c1-13-10-4-2-3-7-5-8-6-9(7)11(10)12(8)14-13/h5,8-12H,2-4,6H2,1H3/t8?,9-,10+,11+,12-/m1/s1
InChIKeyLRHOFSCCECUPSD-FXNBZEQJSA-N
MW191.27 g/mol
LogP1.98
Rot. Bonds

About (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene

(1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene (PubChem CID 101044971) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene.

Molecular Properties

Compound Name(1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene
PubChem CID101044971
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene
SMILESCN1O[C@@H]2C3C=C4CCC[C@H]1[C@@H]2[C@@H]4C3
InChIInChI=1S/C12H17NO/c1-13-10-4-2-3-7-5-8-6-9(7)11(10)12(8)14-13/h5,8-12H,2-4,6H2,1H3/t8?,9-,10+,11+,12-/m1/s1
InChIKeyLRHOFSCCECUPSD-FXNBZEQJSA-N
XLogP1.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene with MolForge

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Related Compounds

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CID 701268
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene?
The IUPAC name of (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene (CID 101044971) is (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene.
What is the SMILES notation for (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene?
The canonical SMILES for (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene is CN1O[C@@H]2C3C=C4CCC[C@H]1[C@@H]2[C@@H]4C3.
What is the InChIKey of (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene?
The InChIKey is LRHOFSCCECUPSD-FXNBZEQJSA-N. The full InChI is InChI=1S/C12H17NO/c1-13-10-4-2-3-7-5-8-6-9(7)11(10)12(8)14-13/h5,8-12H,2-4,6H2,1H3/t8?,9-,10+,11+,12-/m1/s1.
What are the key properties of (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene?
(1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene has a molecular weight of 191.27 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S,12S)-5-methyl-4-oxa-5-azatetracyclo[8.3.0.02,6.03,12]tridec-10-ene is sourced from PubChem (CID 101044971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).