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CAS 1014104-43-8 (5E)-1,2,3,4,10,11-Hexahydro-5H-spiro[benzo[c]-pyrano[3,2-g]chromene-9,1′-cyclohexan]-5-one oxime molecular structure lightbox
CAS RN: 1014104-43-8

(5E)-1,2,3,4,10,11-Hexahydro-5H-spiro[benzo[c]-pyrano[3,2-g]chromene-9,1′-cyclohexan]-5-one oxime

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Batchno.20251014 500mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1014104-43-8
  • Purity/Analytical Methods: >99.0%
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1014104-43-8 / (NE)-N-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylidenehydroxylamine

(5E)-1,2,3,4,10,11-hexahydro-5H-spiro[benzo[c]pyrano[3,2-g]chromene-9,1'-cyclohexan]-5-one oxime | MFCD09845298 | (5E)-1,2,3,4,10,11-Hexahydro-5H-spiro[benzo[c]-pyrano[3,2-g]chromene-9,1'-cyclohexan]-5-one oxime

Standard CAS: 1014104-43-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1014104-43-8
Multi CAS
Yes
Molecular Formula
C21H25NO3
Molecular Weight
339.400000
Exact Mass
339.183444
SMILES
C1CCC2(CC1)CCC3=CC4=C(C=C3O2)O/C(=N/O)/C5=C4CCCC5
InChI
InChI=1S/C21H25NO3/c23-22-20-16-7-3-2-6-15(16)17-12-14-8-11-21(9-4-1-5-10-21)25-18(14)13-19(17)24-20/h12-13,23H,1-11H2/b22-20+
InChIKey
MTPNKJNLYOJGGR-LSDHQDQOSA-N
Synonyms
(5E)-1,2,3,4,10,11-hexahydro-5H-spiro[benzo[c]pyrano[3,2-g]chromene-9,1'-cyclohexan]-5-one oxime MFCD09845298 (5E)-1,2,3,4,10,11-Hexahydro-5H-spiro[benzo[c]-pyrano[3,2-g]chromene-9,1'-cyclohexan]-5-one oxime (NE)-N-spiro[1,2,3,4,10,11-hexahydroisochromeno[4,3-g]chromene-9,1'-cyclohexane]-5-ylidenehydroxylamine N-{4',6',7',8',9',10'-hexahydro-3'H-1',11'-dioxaspiro[cyclohexane-1,2'-tetraphen]-10'-ylidene}hydroxylamine

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.57
H-bond acceptors
4
H-bond donors
1
Molar refractivity
94.97
TPSA
54.96

LogP / Solubility

WLOGP
4.63
MLOGP
4.09
XLogP3
5.1
Consensus LogP
4.61
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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