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1-Oxomicrostegiol

CAT: 0013-GTR19217103-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19217103-01Size:5 mg
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Description
1-Oxomicrostegiol is a diterpenoid natural product isolated from Salvia viridis L. cvar roots, functioning as a direct biosynthetic precursor to viroxocin. This compound is utilized in phytochemistry and biosynthesis research for in vitro studies of diterpenoid pathway elucidation.
CAS Number
1631054-68-6
Smiles
O[C@@]12C3=C (C (=O) CCC1 (C) C) C (C) =CC=C3C=C (C (C) C) C2=O
Molecular Formula
C20H24O3
Molecular Weight
312.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-Oxomicrostegiol
CAS Number1631054-68-6
PubChem CID166642513
IUPAC Name(1R)-1-hydroxy-8,13,13-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-3,5(14),6,8-tetraene-2,10-dione
Molecular FormulaC20H24O3
Molecular Weight312.4
XLogP3.7
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity571
SMILES
CC1=C2C(=O)CCC([C@]3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C
InChI
InChI=1S/C20H24O3/c1-11(2)14-10-13-7-6-12(3)16-15(21)8-9-19(4,5)20(23,17(13)16)18(14)22/h6-7,10-11,23H,8-9H2,1-5H3/t20-/m1/s1
InChIKey
MUJJQHLMQIRQHY-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of 1-Oxomicrostegiol
CAS: 1631054-68-6
CID: 166642513
Formula: C20H24O3
MW: 312.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.4
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass312.17254462
Monoisotopic Mass312.17254462
Topological Polar Surface Area54.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity571
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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