Caffeic anhydride

CAT: 0926-EJB23732-01Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-EJB23732-01Size:10 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

854237-32-4

MDL Number

MFCD21333752

Smiles

C1CCN (C1) S (=O) (=O) C2=CC=C (C=C2) C3=CC (=CC=C3) O

Molecular Formula

C18H14O7

Molecular Weight

342.30 g/mol

Controlled

Chemical Information

Caffeic anhydride

CAS Number	854237-32-4
PubChem CID	57506917
IUPAC Name	[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Formula	C18H14O7
Molecular Weight	342.3
XLogP	2.6
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	482

SMILES

C1=CC(=C(C=C1/C=C/C(=O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C18H14O7/c19-13-5-1-11(9-15(13)21)3-7-17(23)25-18(24)8-4-12-2-6-14(20)16(22)10-12/h1-10,19-22H/b7-3+,8-4+

InChIKey

QDPOOGQUCJJZAO-FCXRPNKRSA-N

Chemical Structure

2D Structure

CAS: 854237-32-4

CID: 57506917

Formula: C18H14O7

MW: 342.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.3
XLogP3	2.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	342.07395278
Monoisotopic Mass	342.07395278
Topological Polar Surface Area	124 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	482
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FC19625-01	Caffeic acid
RFA63215-01	Trans-Caffeic aldehyde
AAA50116-01	Trans-Caffeic acid
C-1400-01	Caffeic acid phenethyl ester
FC19627-01	Caffeic acid benzyl ester
TTB67971-01	Caffeic acid 4-β-D-glucuronide
FI01742-01	Isatoic anhydride
FD11051-01	Diglycolic anhydride
FC47323-01	Citraconic anhydride
FT36717-01	Trimellitic anhydride

Catalog	Name
MBS5801879	Caffeic anhydride
GP1593-5g	Caffeic acid