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Triptobenzene K

CAT: 0926-YHA12988-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-YHA12988-02Size:25 mg
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CAS Number
198129-88-3
Smiles
C1=CC=C2C=C (C=CC2=C1) C3=C (C=CN=C3) C (=O) O
Molecular Formula
C20H22O5
Molecular Weight
342.40 g/mol
Controlled
No

Chemical Information

(3bR,9bS)-6,9-dihydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

(3bR,9bS)-6,9-dihydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione has been reported in Tripterygium wilfordii and Tripterygium hypoglaucum with data available.

CAS Number198129-88-3
PubChem CID134715227
IUPAC Name(3bR,9bS)-6,9-dihydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
Molecular FormulaC20H22O5
Molecular Weight342.4
XLogP3.2
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity650
SMILES
CC(C)C1=CC(=C2C(=C1O)C(=O)C[C@@H]3[C@@]2(CCC4=C3COC4=O)C)O
InChI
InChI=1S/C20H22O5/c1-9(2)11-6-15(22)17-16(18(11)23)14(21)7-13-12-8-25-19(24)10(12)4-5-20(13,17)3/h6,9,13,22-23H,4-5,7-8H2,1-3H3/t13-,20-/m0/s1
InChIKey
WEYINIKPYXLZCS-RBZFPXEDSA-N
Chemical Structure
2D Structure
2D structure of (3bR,9bS)-6,9-dihydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CAS: 198129-88-3
CID: 134715227
Formula: C20H22O5
MW: 342.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass342.14672380
Monoisotopic Mass342.14672380
Topological Polar Surface Area83.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity650
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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