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CAS 259869-55-1 (6AR,10AR)-3-(1,1-DIMETHYLBUTYL)-6A,7,10,10A-TETRAHYDRO-6,6,9-TRIMETHYL-6H-DIBENZO[B,D]PYRAN molecular structure lightbox
CAS RN: 259869-55-1

(6AR,10AR)-3-(1,1-DIMETHYLBUTYL)-6A,7,10,10A-TETRAHYDRO-6,6,9-TRIMETHYL-6H-DIBENZO[B,D]PYRAN

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250608 0.5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS259869-55-1
  • Purity/Analytical Methods: >99.0%
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259869-55-1 / 6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene

Standard CAS: 259869-55-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
259869-55-1
Multi CAS
No
Molecular Formula
C22H32O
Molecular Weight
312.500000
Exact Mass
312.245316
SMILES
CCCC(C)(C)C1=CC2=C(C=C1)C3CC(=CCC3C(O2)(C)C)C
InChI
InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
InChIKey
YSBFLLZNALVODA-RBUKOAKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
98.31
TPSA
9.23

LogP / Solubility

WLOGP
6.38
MLOGP
5.62
XLogP3
6.4
Consensus LogP
6.13
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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