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Chemical ID: 5122457
Chemical ID:
5122457
Name [?]:
6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
SMILES [?]:
CC1C2CCc3ccc(cc3C2(CCC1=O)C)OC
InChi [?]:
InChI=1/C17H22O2/c1-11-14-7-5-12-4-6-13(19-3)10-15(12)17(14,2)9-8-16(11)18/h4,6,10-11,14H,5,7-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,19,7,5,8,4,14,13,10,2,6,9,3,11,15,12,16,18/rA:19cCCCCCCCCCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s3s11;s12;s13;s2s14;d15;s12;s9;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.40331 |
Area: | 422.943 |
Solvation: | -3.17026 |
Coulombic: | -15.476 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 258.355 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.42 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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