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9,11-Didehydrospirolactone

CAT: 0572-TRC-D883530-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D883530-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
41850-21-9
Hazard Statement
No Data Available
Smiles
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC=C23
Molecular Formula
C22 H28 O3
Molecular Weight
340.456
InChI
InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h6,13,16,18H,3-5,7-12H2,1-2H3/t16-,18+,20+,21+,22-/m1/s1
Additionnal Information
IUPAC name: (8S,10S,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
Shipping Conditions
Room Temperature

Chemical Information

9,11-Didehydrospirolactone
CAS Number41850-21-9
PubChem CID169439555
IUPAC Name(8S,10S,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
Molecular FormulaC22H28O3
Molecular Weight340.5
XLogP3.1
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity732
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C
InChI
InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h6,13,16,18H,3-5,7-12H2,1-2H3/t16-,18+,20+,21+,22-/m1/s1
InChIKey
OWGUXBUOLTVDBZ-DOYHNPMNSA-N
Chemical Structure
2D Structure
2D structure of 9,11-Didehydrospirolactone
CAS: 41850-21-9
CID: 169439555
Formula: C22H28O3
MW: 340.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.5
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass340.20384475
Monoisotopic Mass340.20384475
Topological Polar Surface Area43.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity732
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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