Rotundine A

Synopsis, Chemistry

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Also known as: 4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-one, Chebi:190174, 4-{1,5,5-trimethyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl}butan-2-one

Molecular Formula

C₁₅H₂₁NO

Molecular Weight

231.33 g/mol

InChI Key

RNURUJBYBMGADV-UHFFFAOYSA-N

1 2D Structure

Rotundine A

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-one

2.1.2 InChI

InChI=1S/C15H21NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,12H,5-6,9H2,1-4H3

2.1.3 InChI Key

RNURUJBYBMGADV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC=CC2=C1CC(C2(C)C)CCC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-one

2. Chebi:190174

3. 4-{1,5,5-trimethyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl}butan-2-one

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁NO
Molecular Weight	231.33 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	231.162314293 g/mol
Monoisotopic Mass	231.162314293 g/mol
Topological Polar Surface Area	30 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	297
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1