140710-98-1
(1R,3S,E)-5-((E)-2-((1R,3AS,7AR)-1-((R)-6-HYDROXY-6-METHYLHEPTAN-2-YL)-7A-METHYLDIHYDRO-1H-INDEN-4(2H,5H,6H,7H,7AH)-YLIDENE)ETHYLIDENE)-4-METHYLENECYCLOHEXANE-1,3-DIOL
Name(1R,3S,E)-5-((E)-2-((1R,3AS,7AR)-1-((R)-6-HYDROXY-6-METHYLHEPTAN-2-YL)-7A-METHYLDIHYDRO-1H-INDEN-4(2H,5H,6H,7H,7AH)-YLIDENE)ETHYLIDENE)-4-METHYLENECYCLOHEXANE-1,3-DIOL
1Identification
【Name】
(1R,3S,E)-5-((E)-2-((1R,3AS,7AR)-1-((R)-6-HYDROXY-6-METHYLHEPTAN-2-YL)-7A-METHYLDIHYDRO-1H-INDEN-4(2H,5H,6H,7H,7AH)-YLIDENE)ETHYLIDENE)-4-METHYLENECYCLOHEXANE-1,3-DIOL
【CAS】
【MDL】
MFCD10574889
【English Synonyms】
【Formula】
C39 H72 O3 Si2
【MolWeight】
645.167
【Inchi】
InChI=1S/C39H72O3Si2/c1-28(18-16-24-38(9,10)40)33-22-23-34-30(19-17-25-39(33,34)11)20-21-31-26-32(41-43(12,13)36(3,4)5)27-35(29(31)2)42-44(14,15)37(6,7)8/h20-21,28,32-35,40H,2,16-19,22-27H2,1,3-15H3/b30-20+,31-21+/t28-,32-,33-,34+,35+,39-/m1/s1
【InChIKey】
InChIKey=HAYVDHBKYABBBI-BDMAXPRUSA-N
【SMILES】
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](C[C@@H](C3=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
【MOL File】
(1R,3S,E)-5-((E)-2-(….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:3
XLogP3:14.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(1R,3S,E)-5-((E)-2-((1R,3AS,7AR)-1-((R)-6-HYDROXY-6-METHYLHEPTAN-2-YL)-7A-METHYLDIHYDRO-1H-INDEN-4(2H,5H,6H,7H,7AH)-YLIDENE)ETHYLIDENE)-4-METHYLENECYCLOHEXANE-1,3-DIOL.cml