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CAS 1007130-00-8 P,P’-[(6S,8S,13aR)-7,8-Dihydro-6,8-dimethyl-6H-dibenzo[f,h][1,5]dioxonin-1,13-diyl]bis-phosphonic acid, P,P,P’,P’-tetraethyl ester molecular structure lightbox
CAS RN: 1007130-00-8

P,P’-[(6S,8S,13aR)-7,8-Dihydro-6,8-dimethyl-6H-dibenzo[f,h][1,5]dioxonin-1,13-diyl]bis-phosphonic acid, P,P,P’,P’-tetraethyl ester

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Batchno.20260515 100mg Out of stock 30 business days Inquiry
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1007130-00-8 / 3,17-bis(diethoxyphosphoryl)-9,11-dimethyl-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaene

P,P'-[(6S,8S,13aR)-7,8-Dihydro-6,8-dimethyl-6H-dibenzo[f,h][1,5]dioxonin-1,13-diyl]bis-phosphonic acid, P,P,P',P'-tetraethyl ester | P,P,P',P'-Tetraethyl P,P'-[(6R,8R,13aS)-7,8-dihydro-6,8-dimethyl-6H-dibenzo[f,h][1,5]dioxonin-1,13-diyl]bis[phosphonate] | starbld0002220

Standard CAS: 1007130-00-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1007130-00-8
Multi CAS
No
Molecular Formula
C25H36O8P2
Molecular Weight
526.500000
Exact Mass
526.188542
SMILES
CCOP(=O)(C1=CC=CC2=C1C3=C(C=CC=C3P(=O)(OCC)OCC)OC(CC(O2)C)C)OCC
InChI
InChI=1S/C25H36O8P2/c1-7-28-34(26,29-8-2)22-15-11-13-20-24(22)25-21(33-19(6)17-18(5)32-20)14-12-16-23(25)35(27,30-9-3)31-10-4/h11-16,18-19H,7-10,17H2,1-6H3
InChIKey
IVJVWUXBJNXRSO-UHFFFAOYSA-N
Synonyms
P,P'-[(6S,8S,13aR)-7,8-Dihydro-6,8-dimethyl-6H-dibenzo[f,h][1,5]dioxonin-1,13-diyl]bis-phosphonic acid, P,P,P',P'-tetraethyl ester P,P,P',P'-Tetraethyl P,P'-[(6R,8R,13aS)-7,8-dihydro-6,8-dimethyl-6H-dibenzo[f,h][1,5]dioxonin-1,13-diyl]bis[phosphonate] starbld0002220 Phosphonic acid, P,P'-[(6R,8R,13aS)-7,8-dihydro-6,8-dimethyl-6H-dibenzo[f,h][1,5]dioxonin-1,13-diyl]bis-, P,P,P',P'-tetraethyl ester

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
10
H-bond acceptors
8
Molar refractivity
137.66
TPSA
89.52

LogP / Solubility

WLOGP
6.07
MLOGP
5.38
XLogP3
4.2
Consensus LogP
5.22
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.62

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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