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Rhodomyrtosone I

CAT: 0931-TN6173Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN6173Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1402725-98-7
Bioactivity
Rhodomyrtosone I is a natural product for research related to life sciences. The catalog number is TN6173 and the CAS number is 1402725-98-7.
Smiles
CC(C)CC(c(c(O)cc1c2C(c3ccccc3)C(C(C(C)(C)C(C3(C)C)=O)=O)=C3O1)c2O)=O
Molecular Formula
C28H30O6
Molecular Weight
462.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Rhodomyrtosone I
CAS Number1402725-98-7
PubChem CID134851230
IUPAC Name6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-phenyl-9H-xanthene-1,3-dione
Molecular FormulaC28H30O6
Molecular Weight462.5
XLogP5.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity891
SMILES
CC(C)CC(=O)C1=C(C2=C(C=C1O)OC3=C(C2C4=CC=CC=C4)C(=O)C(C(=O)C3(C)C)(C)C)O
InChI
InChI=1S/C28H30O6/c1-14(2)12-16(29)20-17(30)13-18-21(23(20)31)19(15-10-8-7-9-11-15)22-24(32)27(3,4)26(33)28(5,6)25(22)34-18/h7-11,13-14,19,30-31H,12H2,1-6H3
InChIKey
IUCQPLXKIAOHNZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rhodomyrtosone I
CAS: 1402725-98-7
CID: 134851230
Formula: C28H30O6
MW: 462.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.5
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass462.20423867
Monoisotopic Mass462.20423867
Topological Polar Surface Area101 Ų
Heavy Atom Count34
Formal Charge0
Complexity891
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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