Marmesin

CAT: 0926-FM74296-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-FM74296-04Size:100 mg

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CAS Number

13849-08-6

MDL Number

MFCD01725701

Smiles

CC (C) ([C@@H]1CC2=C (O1) C=C3C (=C2) C=CC (=O) O3) O

Molecular Formula

C14H14O4

Molecular Weight

246.26 g/mol

Controlled

Chemical Information

(+)-Marmesin

(+)-marmesin is a marmesin. It is an enantiomer of a nodakenetin.

CAS Number	13849-08-6
PubChem CID	334704
IUPAC Name	(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Molecular Formula	C14H14O4
Molecular Weight	246.26
XLogP	1.9
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	18
Formal Charge	0
Complexity	387

SMILES

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

InChI

InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1

InChIKey

FWYSBEAFFPBAQU-LBPRGKRZSA-N

Chemical Structure

2D Structure

CAS: 13849-08-6

CID: 334704

Formula: C14H14O4

MW: 246.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.26
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	246.08920892
Monoisotopic Mass	246.08920892
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	387
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5776104	(+/-)-Marmesin
GTR19158379-01	Marmesin
T26369-01	(+/-) -Marmesin
TRC-M000230-1G	(+)-Marmesin
TRC-M000225-1G	(-)-Marmesin
HY-N2176A-01	(±) -Marmesin
TBW01240	Isopropylidenylacetyl-marmesin
T126055-01	Marmesin angelate
HY-N2176-01	S- (+) -Marmesin
371676	Marmesin discontinued