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874745-42-3

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Basic Information
CAS No.: 874745-42-3
Name: (6AR,10AR)-6A,7,10,10A-TETRAHYDRO-3-[5-(1H-IMIDAZOL-1-YL)-1,1-DIMETHYLPENTYL]-6,6,9-TRIMETHYL-6H-DIBENZO[B,D]PYRAN-1-OL HYDROCHLORIDE
Molecular Structure:
Molecular Structure of 874745-42-3 ((6AR,10AR)-6A,7,10,10A-TETRAHYDRO-3-[5-(1H-IMIDAZOL-1-YL)-1,1-DIMETHYLPENTYL]-6,6,9-TRIMETHYL-6H-DIBENZO[B,D]PYRAN-1-OL HYDROCHLORIDE)
Formula: C26H37ClN2O2
Molecular Weight: 445.0372
Synonyms: (6AR,10AR)-6A,7,10,10A-TETRAHYDRO-3-[5-(1H-IMIDAZOL-1-YL)-1,1-DIMETHYLPENTYL]-6,6,9-TRIMETHYL-6H-DIBENZO[B,D]PYRAN-1-OL HYDROCHLORIDE;O-2545 HYDROCHLORIDE;O-2545;(6αR,10αR)-6α,7,10,10α-Tetrahydro-3-[5-(1H-iMidazol-1-yl)-1,1-diMethylpentyl]-6,6,9-triMethyl-6H-Dibenzo[b,d]pyran-1-ol hydrochloride
Boiling Point: 555.5 °C at 760 mmHg
Flash Point: 289.8 °C
PSA: 47.28000
LogP: 7.14970
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Specification

The (6αR,10αR)-3-[6-(1H-Imidazol-1-yl)-2-methylhexan-2-yl]-6,6,9-trimethyl-6α,7,10,10α-tetrahydro-6H-benzo[c]chromen-1-ol hydrochloride (1:1), with the CAS registry number 874745-42-3, is also known as 6H-Dibenzo[b,d]pyran-1-ol, 6α,7,10,10α-tetrahydro-3-[5-(1H-imidazol-1-yl)-1,1-dimethylpentyl]-6,6,9-trimethyl-, (6αR,10αR)-, hydrochloride (1:1). This chemical's molecular formula is C26H37ClN2O2 and molecular weight is 445.0372. Its systematic name is called (6αR,10αR)-3-(5-imidazol-1-yl-1,1-dimethyl-pentyl)-6,6,9-trimethyl-6α,7,10,10α-tetrahydrobenzo[c]isochromen-1-ol hydrochloride.

Physical properties of (6αR,10αR)-3-[6-(1H-Imidazol-1-yl)-2-methylhexan-2-yl]-6,6,9-trimethyl-6α,7,10,10α-tetrahydro-6H-benzo[c]chromen-1-ol hydrochloride (1:1): (1)ACD/LogP: 6.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.19; (4)ACD/LogD (pH 7.4): 6.56; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 7; (8)Flash Point: 289.8 °C; (9)Enthalpy of Vaporization: 86.81 kJ/mol; (10)Boiling Point: 555.5 °C at 760 mmHg; (11)Vapour Pressure: 5.99E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.CC(C)(CCCCn1ccnc1)c3cc2OC(C)(C)[C@@H]4C\C=C(\C)C[C@H]4c2c(O)c3
(2)InChI: InChI=1/C26H36N2O2.ClH/c1-18-8-9-21-20(14-18)24-22(29)15-19(16-23(24)30-26(21,4)5)25(2,3)10-6-7-12-28-13-11-27-17-28;/h8,11,13,15-17,20-21,29H,6-7,9-10,12,14H2,1-5H3;1H/t20-,21-;/m1./s1
(3)InChIKey: LSHUCXYFAOTXLT-MUCZFFFMBM