BIS THF Nitro Derivative 2

CAT: 1596-AR-D01267-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D01267-02Size:25 Units

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CAS Number

252873-01-1

Synonyms

(3S,3aS,6aR) -hexahydrofuro[2,3-b]furan-3-yl (4-nitrophenyl) carbonate

Molecular Formula

C13H13NO7

Molecular Weight

295.25

API Name

Darunavir

Chemical Information

(3S,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl 4-Nitrophenyl Ester Carbonic Acid

CAS Number	252873-01-1
PubChem CID	59093394
IUPAC Name	[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
Molecular Formula	C13H13NO7
Molecular Weight	295.24
XLogP	2
Topological Polar Surface Area	99.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	402

SMILES

C1CO[C@H]2[C@@H]1[C@@H](CO2)OC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C13H13NO7/c15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12/h1-4,10-12H,5-7H2/t10-,11+,12+/m0/s1

InChIKey

ULTSJNOQNKVDBM-QJPTWQEYSA-N

Chemical Structure

2D Structure

CAS: 252873-01-1

CID: 59093394

Formula: C13H13NO7

MW: 295.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	295.24
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	295.06920175
Monoisotopic Mass	295.06920175
Topological Polar Surface Area	99.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	402
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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
AR-D01268-01	BIS THF Nitro Derivative 3
AR-D01266-01	BIS THF Nitro Derivative 1
AR-D01264-01	BIS THF HNS Derivative 2
AR-D01265-01	BIS THF HNS Derivative 3
AR-D01263-01	BIS THF HNS Derivative 1
AR-D06119-01	BIS THF HNS Derivative 4
AR-D02616-01	O-Bis THF Darunavir
AR-D02646-01	N'-Bis THF Darunavir
AR-F10952-01	Fructose glycerol derivative 2
AR-P31874-01	2-Pyrrolinone Derivative 1

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T205925-01	GSK2798745 derivative
bs-6406C-01	CTEP Derivative
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