Coronadiene

CAT: 0926-VVB68964-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-VVB68964-02Size:25 mg

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CAS Number

1145689-64-0

Smiles

CC (C (=O) N1CCC (CC1) CNC (=O) C) N

Molecular Formula

C17H26O2

Molecular Weight

262.40 g/mol

Controlled

Chemical Information

Coronadiene

Coronadiene has been reported in Zingiber ottensii and Wurfbainia villosa with data available.

CAS Number	1145689-64-0
PubChem CID	11995069
IUPAC Name	(E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
Molecular Formula	C17H26O2
Molecular Weight	262.4
XLogP	4.8
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	419

SMILES

C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C(=O)O)(C)C

InChI

InChI=1S/C17H26O2/c1-12-6-8-14-16(2,3)10-5-11-17(14,4)13(12)7-9-15(18)19/h7,9,13-14H,1,5-6,8,10-11H2,2-4H3,(H,18,19)/b9-7+/t13-,14-,17+/m0/s1

InChIKey

GZRHZZSARAUGHK-VIJNKSRKSA-N

Chemical Structure

2D Structure

CAS: 1145689-64-0

CID: 11995069

Formula: C17H26O2

MW: 262.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	262.4
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	262.193280068
Monoisotopic Mass	262.193280068
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	419
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5791789	Coronadiene