74261-09-9
6H-DIBENZO(B,D)PYRAN-1-OL, 6A,7,10,10A-TETRAHYDRO-6,6,9-TRIMETHYL-3-PE NTYL-, HYDROGEN SULFATE, POTASSIUM SALT, HEMIHYDRATE, (6AR-TRANS)-
Name6H-DIBENZO(B,D)PYRAN-1-OL, 6A,7,10,10A-TETRAHYDRO-6,6,9-TRIMETHYL-3-PE NTYL-, HYDROGEN SULFATE, POTASSIUM SALT, HEMIHYDRATE, (6AR-TRANS)-
FormulaC21 H29 O5 S . K . H2 O
1Identification
【Name】
6H-DIBENZO(B,D)PYRAN-1-OL, 6A,7,10,10A-TETRAHYDRO-6,6,9-TRIMETHYL-3-PE NTYL-, HYDROGEN SULFATE, POTASSIUM SALT, HEMIHYDRATE, (6AR-TRANS)-
【CAS】
【MDL】
MFCD01746052
【English Synonyms】
6H-DIBENZO(B,D)PYRAN-1-OL, 6A,7,10,10A-TETRAHYDRO-6,6,9-TRIMETHYL-3-PE NTYL-, HYDROGEN SULFATE, POTASSIUM SALT, HEMIHYDRATE, (6AR-TRANS)-
【Formula】
C21 H29 O5 S . K . H2 O
【MolWeight】
450.634
【Inchi】
InChI=1S/C21H30O5S.K.H2O/c1-5-6-7-8-15-12-18-20(19(13-15)26-27(22,23)24)16-11-14(2)9-10-17(16)21(3,4)25-18;;/h9,12-13,16-17H,5-8,10-11H2,1-4H3,(H,22,23,24);;1H2/q;+1;/p-1/t16-,17-;;/m1../s1
【InChIKey】
InChIKey=FEQUESQWPJKYRN-QAPNYFPESA-M
【SMILES】
CCCCCc1cc2c(c(c1)OS(=O)(=O)[O-])[C@@H]3CC(=CC[C@H]3C(O2)(C)C)C.O.[K+]
【MOL File】
6H-DIBENZO(B,D)PYRAN….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:5
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
6H-DIBENZO(B,D)PYRAN-1-OL, 6A,7,10,10A-TETRAHYDRO-6,6,9-TRIMETHYL-3-PE NTYL-, HYDROGEN SULFATE, POTASSIUM SALT, HEMIHYDRATE, (6AR-TRANS)-.cml