1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine

C17H21NO — CID 123336812

IUPAC1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine
SMILESC=CC1=C(C=C)C2C(C3=CCCC=C3)OCN2CC1
InChIInChI=1S/C17H21NO/c1-3-13-10-11-18-12-19-17(16(18)15(13)4-2)14-8-6-5-7-9-14/h3-4,6,8-9,16-17H,1-2,5,7,10-12H2
InChIKeyIPODSNPOVPGBCR-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.36
Rot. Bonds3

About 1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine

1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine (PubChem CID 123336812) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine
PubChem CID123336812
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine
SMILESC=CC1=C(C=C)C2C(C3=CCCC=C3)OCN2CC1
InChIInChI=1S/C17H21NO/c1-3-13-10-11-18-12-19-17(16(18)15(13)4-2)14-8-6-5-7-9-14/h3-4,6,8-9,16-17H,1-2,5,7,10-12H2
InChIKeyIPODSNPOVPGBCR-UHFFFAOYSA-N
XLogP3.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine (CID 123336812) is 1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine is C=CC1=C(C=C)C2C(C3=CCCC=C3)OCN2CC1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
The InChIKey is IPODSNPOVPGBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-3-13-10-11-18-12-19-17(16(18)15(13)4-2)14-8-6-5-7-9-14/h3-4,6,8-9,16-17H,1-2,5,7,10-12H2.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine has a molecular weight of 255.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-7,8-bis(ethenyl)-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine is sourced from PubChem (CID 123336812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).