Methyl rosmarinate

Compound Structure:

Synonyms:

Methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate; Methyl rosmarinate; (R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (E)-3-(3,4-dihydroxyphenyl)acrylate

Compound ID:

NMPC-1253

PubChem ID:

6479915

Molecular Formula:

C19H18O8

Canonical SMILES:

COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O

InChIKey:

XHALVRQBZGZHFE-BBOMDTFKSA-N

About the compound:

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	374.3 g/mol
XLogP3-AA	2.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	374.10016753 g/mol
Monoisotopic Mass	374.10016753 g/mol
Topological Polar Surface Area	134Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	534
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Solenostemon monostachyus

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