Coronarin B

CAT: 0926-UEA18838-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-UEA18838-02Size:25 mg

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CAS Number

119188-38-4

MDL Number

MFCD17214880

Smiles

CC1 (CCCC2 (C1CCC (=C) C2C3C=C (CC (OO3) O) C=O) C) C

Molecular Formula

C20H30O4

Molecular Weight

334.4 g/mol

Controlled

Chemical Information

Coronarin B

CAS Number	119188-38-4
PubChem CID	72702906
IUPAC Name	7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde
Molecular Formula	C20H30O4
Molecular Weight	334.4
XLogP	4.1
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	24
Formal Charge	0
Complexity	550

SMILES

CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)C

InChI

InChI=1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3

InChIKey

FTQNGEYQJGYGFY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 119188-38-4

CID: 72702906

Formula: C20H30O4

MW: 334.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	334.4
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	334.21440943
Monoisotopic Mass	334.21440943
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	550
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes