6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol

C17H23NO2 — CID 118312471

IUPAC6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol
SMILESC=C(C(C)C1C=CC=CC=C1)[C@@H](O)C1=C(O)CCCN1
InChIInChI=1S/C17H23NO2/c1-12(14-8-5-3-4-6-9-14)13(2)17(20)16-15(19)10-7-11-18-16/h3-6,8-9,12,14,17-20H,2,7,10-11H2,1H3/t12?,17-/m1/s1
InChIKeyMZFUTPPMZWJWDJ-RGUGMKFQSA-N
MW273.38 g/mol
LogP2.99
Rot. Bonds4

About 6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol

6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol (PubChem CID 118312471) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol.

Molecular Properties

Compound Name6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol
PubChem CID118312471
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol
SMILESC=C(C(C)C1C=CC=CC=C1)[C@@H](O)C1=C(O)CCCN1
InChIInChI=1S/C17H23NO2/c1-12(14-8-5-3-4-6-9-14)13(2)17(20)16-15(19)10-7-11-18-16/h3-6,8-9,12,14,17-20H,2,7,10-11H2,1H3/t12?,17-/m1/s1
InChIKeyMZFUTPPMZWJWDJ-RGUGMKFQSA-N
XLogP2.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol?
The IUPAC name of 6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol (CID 118312471) is 6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol.
What is the SMILES notation for 6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol?
The canonical SMILES for 6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol is C=C(C(C)C1C=CC=CC=C1)[C@@H](O)C1=C(O)CCCN1.
What is the InChIKey of 6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol?
The InChIKey is MZFUTPPMZWJWDJ-RGUGMKFQSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(14-8-5-3-4-6-9-14)13(2)17(20)16-15(19)10-7-11-18-16/h3-6,8-9,12,14,17-20H,2,7,10-11H2,1H3/t12?,17-/m1/s1.
What are the key properties of 6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol?
6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol has a molecular weight of 273.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-3-cyclohepta-2,4,6-trien-1-yl-1-hydroxy-2-methylidenebutyl]-1,2,3,4-tetrahydropyridin-5-ol is sourced from PubChem (CID 118312471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).