Marmesin

CAT: 0926-NAA71070-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-NAA71070-02Size:50 mg

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CAS Number

13710-70-8

MDL Number

MFCD01725701

Smiles

CC1=CC=C (C=C1) C2=CSC (=N2) C3=CC (=CC=C3) N

Molecular Formula

C14H14O4

Molecular Weight

246.26 g/mol

Controlled

Chemical Information

2-(2-Hydroxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-7-one

Marmesin is a member of psoralens and a tertiary alcohol.

CAS Number	13710-70-8
PubChem CID	604512
IUPAC Name	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)(C1CC2=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

InChIKey

FWYSBEAFFPBAQU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13710-70-8

CID: 604512

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	0
Undefined Atom Stereocenter Count	1
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
HY-N4178-01	Isopropylidenylacetyl-marmesin
371676	Marmesin discontinued
T126055-01	Marmesin angelate
HY-N2176-01	S- (+) -Marmesin