Nardosinone

CAT: 0926-FN73909-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-FN73909-03Size:100 mg

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CAS Number

23720-80-1

MDL Number

MFCD21363103

Smiles

C[C@@H]1CCC=C2[C@]1 ([C@H]3[C@@H] (CC2=O) OOC3 (C) C) C

Molecular Formula

C15H22O3

Molecular Weight

250.33 g/mol

Controlled

Chemical Information

Nardosinone

Nardosinone has been reported in Nardostachys jatamansi with data available.

CAS Number	23720-80-1
PubChem CID	168136
IUPAC Name	(3aR,9R,9aR,9bS)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
Molecular Formula	C15H22O3
Molecular Weight	250.33
XLogP	2.9
Topological Polar Surface Area	35.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	18
Formal Charge	0
Complexity	423

SMILES

C[C@@H]1CCC=C2[C@]1([C@H]3[C@@H](CC2=O)OOC3(C)C)C

InChI

InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1

InChIKey

KXGHHSIMRWPVQM-JWFUOXDNSA-N

Chemical Structure

2D Structure

CAS: 23720-80-1

CID: 168136

Formula: C15H22O3

MW: 250.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	250.33
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	250.15689456
Monoisotopic Mass	250.15689456
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	423
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes