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Chemical ID: 5573582
Chemical ID:
5573582
Name [?]:
3-hydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a-tetrahydrophenanthrene-1,4-dione
SMILES [?]:
CC(C)C1=C(C(=O)C2=C(C1=O)C=CC3C2(CCCC3(C)C)C)O
InChi [?]:
InChI=1/C20H26O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h7-8,11,13,22H,6,9-10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,20,21,22,17,12,13,18,16,2,9,14,4,8,10,5,6,19,15,11,23,7/E:(1,2)(3,4)/rA:23cCCCCCCOCCCOCCCCCCCCCCCO/rB:s1;s2;s2;d4;s5;d6;s6;d8;s4s9;d10;s9;d12;s13;s8s14;s15;s16;s17;s14s18;s19;s19;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.81987 |
Area: | 476.661 |
Solvation: | -2.09664 |
Coulombic: | -36.2311 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 314.419 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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